7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C210H223ClF11N47O23 — CID 159492036

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(/N=C(\N)NC#N)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ccnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3nccc3n2)ccn1
InChIInChI=1S/C28H30FN9O3.2C27H28F3N5O3.2C26H28FN5O3.C26H27N7O3.C25H27ClFN5O2.C25H27FN6O3/c1-17(39)28-8-5-27(6-9-28,7-10-28)15-33-25(41)22-12-21(37-23-20(29)14-35-38(22)23)24(40)32-13-18-3-2-4-19(11-18)36-26(31)34-16-30;1-17(36)26-10-7-25(8-11-26,9-12-26)16-32-24(38)21-14-20(34-22-6-13-33-35(21)22)23(37)31-15-18-2-4-19(5-3-18)27(28,29)30;1-17(36)26-9-6-25(7-10-26,8-11-26)16-32-24(38)21-14-20(34-22-5-12-33-35(21)22)23(37)31-15-18-3-2-4-19(13-18)27(28,29)30;1-17(33)26-10-7-25(8-11-26,9-12-26)16-29-24(35)21-14-20(31-22-6-13-30-32(21)22)23(34)28-15-18-2-4-19(27)5-3-18;1-17(33)26-9-6-25(7-10-26,8-11-26)16-29-24(35)21-14-20(31-22-5-12-30-32(21)22)23(34)28-15-18-3-2-4-19(27)13-18;1-17(34)26-8-5-25(6-9-26,7-10-26)16-30-24(36)20-14-19(32-22-4-12-31-33(20)22)23(35)29-15-18-3-11-28-21(13-18)27-2;1-24-5-8-25(9-6-24,10-7-24)15-29-23(34)20-13-19(31-21-4-11-30-32(20)21)22(33)28-14-16-2-3-18(27)17(26)12-16;1-16(33)25-7-4-24(5-8-25,6-9-25)15-29-23(35)19-13-18(31-21-3-11-30-32(19)21)22(34)28-14-17-2-10-27-20(26)12-17/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,40)(H,33,41)(H3,31,34,36);2-6,13-14H,7-12,15-16H2,1H3,(H,31,37)(H,32,38);2-5,12-14H,6-11,15-16H2,1H3,(H,31,37)(H,32,38);2-6,13-14H,7-12,15-16H2,1H3,(H,28,34)(H,29,35);2-5,12-14H,6-11,15-16H2,1H3,(H,28,34)(H,29,35);3-4,11-14H,5-10,15-16H2,1H3,(H,29,35)(H,30,36);2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34);2-3,10-13H,4-9,14-15H2,1H3,(H,28,34)(H,29,35)
InChIKeyLYHTUEGFSIDPLG-UHFFFAOYSA-N
MW4017.83 g/mol
LogP28.72
Rot. Bonds56

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 159492036) has the molecular formula C210H223ClF11N47O23 and a molecular weight of 4017.83 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID159492036
Molecular FormulaC210H223ClF11N47O23
Molecular Weight4017.83 g/mol
Exact Mass4014.72
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(/N=C(\N)NC#N)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ccnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3nccc3n2)ccn1
InChIInChI=1S/C28H30FN9O3.2C27H28F3N5O3.2C26H28FN5O3.C26H27N7O3.C25H27ClFN5O2.C25H27FN6O3/c1-17(39)28-8-5-27(6-9-28,7-10-28)15-33-25(41)22-12-21(37-23-20(29)14-35-38(22)23)24(40)32-13-18-3-2-4-19(11-18)36-26(31)34-16-30;1-17(36)26-10-7-25(8-11-26,9-12-26)16-32-24(38)21-14-20(34-22-6-13-33-35(21)22)23(37)31-15-18-2-4-19(5-3-18)27(28,29)30;1-17(36)26-9-6-25(7-10-26,8-11-26)16-32-24(38)21-14-20(34-22-5-12-33-35(21)22)23(37)31-15-18-3-2-4-19(13-18)27(28,29)30;1-17(33)26-10-7-25(8-11-26,9-12-26)16-29-24(35)21-14-20(31-22-6-13-30-32(21)22)23(34)28-15-18-2-4-19(27)5-3-18;1-17(33)26-9-6-25(7-10-26,8-11-26)16-29-24(35)21-14-20(31-22-5-12-30-32(21)22)23(34)28-15-18-3-2-4-19(27)13-18;1-17(34)26-8-5-25(6-9-26,7-10-26)16-30-24(36)20-14-19(32-22-4-12-31-33(20)22)23(35)29-15-18-3-11-28-21(13-18)27-2;1-24-5-8-25(9-6-24,10-7-24)15-29-23(34)20-13-19(31-21-4-11-30-32(20)21)22(33)28-14-16-2-3-18(27)17(26)12-16;1-16(33)25-7-4-24(5-8-25,6-9-25)15-29-23(35)19-13-18(31-21-3-11-30-32(19)21)22(34)28-14-17-2-10-27-20(26)12-17/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,40)(H,33,41)(H3,31,34,36);2-6,13-14H,7-12,15-16H2,1H3,(H,31,37)(H,32,38);2-5,12-14H,6-11,15-16H2,1H3,(H,31,37)(H,32,38);2-6,13-14H,7-12,15-16H2,1H3,(H,28,34)(H,29,35);2-5,12-14H,6-11,15-16H2,1H3,(H,28,34)(H,29,35);3-4,11-14H,5-10,15-16H2,1H3,(H,29,35)(H,30,36);2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34);2-3,10-13H,4-9,14-15H2,1H3,(H,28,34)(H,29,35)
InChIKeyLYHTUEGFSIDPLG-UHFFFAOYSA-N
XLogP28.72
TPSA930.95 Ų
H-Bond Donors18
H-Bond Acceptors51
Rotatable Bonds56
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004017.83
LogP ≤ 528.72
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1051

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 159492036) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(/N=C(\N)NC#N)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ccnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3nccc3n2)ccn1.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LYHTUEGFSIDPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O3.2C27H28F3N5O3.2C26H28FN5O3.C26H27N7O3.C25H27ClFN5O2.C25H27FN6O3/c1-17(39)28-8-5-27(6-9-28,7-10-28)15-33-25(41)22-12-21(37-23-20(29)14-35-38(22)23)24(40)32-13-18-3-2-4-19(11-18)36-26(31)34-16-30;1-17(36)26-10-7-25(8-11-26,9-12-26)16-32-24(38)21-14-20(34-22-6-13-33-35(21)22)23(37)31-15-18-2-4-19(5-3-18)27(28,29)30;1-17(36)26-9-6-25(7-10-26,8-11-26)16-32-24(38)21-14-20(34-22-5-12-33-35(21)22)23(37)31-15-18-3-2-4-19(13-18)27(28,29)30;1-17(33)26-10-7-25(8-11-26,9-12-26)16-29-24(35)21-14-20(31-22-6-13-30-32(21)22)23(34)28-15-18-2-4-19(27)5-3-18;1-17(33)26-9-6-25(7-10-26,8-11-26)16-29-24(35)21-14-20(31-22-5-12-30-32(21)22)23(34)28-15-18-3-2-4-19(27)13-18;1-17(34)26-8-5-25(6-9-26,7-10-26)16-30-24(36)20-14-19(32-22-4-12-31-33(20)22)23(35)29-15-18-3-11-28-21(13-18)27-2;1-24-5-8-25(9-6-24,10-7-24)15-29-23(34)20-13-19(31-21-4-11-30-32(20)21)22(33)28-14-16-2-3-18(27)17(26)12-16;1-16(33)25-7-4-24(5-8-25,6-9-25)15-29-23(35)19-13-18(31-21-3-11-30-32(19)21)22(34)28-14-17-2-10-27-20(26)12-17/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,32,40)(H,33,41)(H3,31,34,36);2-6,13-14H,7-12,15-16H2,1H3,(H,31,37)(H,32,38);2-5,12-14H,6-11,15-16H2,1H3,(H,31,37)(H,32,38);2-6,13-14H,7-12,15-16H2,1H3,(H,28,34)(H,29,35);2-5,12-14H,6-11,15-16H2,1H3,(H,28,34)(H,29,35);3-4,11-14H,5-10,15-16H2,1H3,(H,29,35)(H,30,36);2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34);2-3,10-13H,4-9,14-15H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 4017.83 g/mol, XLogP of 28.72, 56 rotatable bonds, 18 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 159492036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).