7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C137H145Cl3F6N28O17 — CID 158823901

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CN(C4C(=O)C(=O)C4N)CC5)nc4ccnn34)(CC1)CC2.CNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C33H37N7O5.C26H26ClF2N5O3.C26H28ClFN6O3.C26H27ClFN5O3.C26H27F2N5O3/c1-19(41)33-9-6-32(7-10-33,8-11-33)18-36-31(45)24-15-23(38-25-4-12-37-40(24)25)30(44)35-16-20-2-3-21-5-13-39(17-22(21)14-20)27-26(34)28(42)29(27)43;1-15(35)26-7-4-25(5-8-26,6-9-26)14-31-24(37)21-11-20(33-22-19(29)13-32-34(21)22)23(36)30-12-16-2-3-18(28)17(27)10-16;1-29-24(37)26-8-5-25(6-9-26,7-10-26)15-31-23(36)20-13-19(33-21-4-11-32-34(20)21)22(35)30-14-16-2-3-18(28)17(27)12-16;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-19(28)18(27)12-17;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-18(27)19(28)12-17/h2-4,12,14-15,26-27H,5-11,13,16-18,34H2,1H3,(H,35,44)(H,36,45);2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37);2-4,11-13H,5-10,14-15H2,1H3,(H,29,37)(H,30,35)(H,31,36);2*2-4,11-13H,5-10,14-15H2,1H3,(H,29,35)(H,30,36)
InChIKeyIWFDKAVKQMSAHM-UHFFFAOYSA-N
MW2676.19 g/mol
LogP16.75
Rot. Bonds36

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 158823901) has the molecular formula C137H145Cl3F6N28O17 and a molecular weight of 2676.19 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID158823901
Molecular FormulaC137H145Cl3F6N28O17
Molecular Weight2676.19 g/mol
Exact Mass2673.03
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CN(C4C(=O)C(=O)C4N)CC5)nc4ccnn34)(CC1)CC2.CNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C33H37N7O5.C26H26ClF2N5O3.C26H28ClFN6O3.C26H27ClFN5O3.C26H27F2N5O3/c1-19(41)33-9-6-32(7-10-33,8-11-33)18-36-31(45)24-15-23(38-25-4-12-37-40(24)25)30(44)35-16-20-2-3-21-5-13-39(17-22(21)14-20)27-26(34)28(42)29(27)43;1-15(35)26-7-4-25(5-8-26,6-9-26)14-31-24(37)21-11-20(33-22-19(29)13-32-34(21)22)23(36)30-12-16-2-3-18(28)17(27)10-16;1-29-24(37)26-8-5-25(6-9-26,7-10-26)15-31-23(36)20-13-19(33-21-4-11-32-34(20)21)22(35)30-14-16-2-3-18(28)17(27)12-16;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-19(28)18(27)12-17;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-18(27)19(28)12-17/h2-4,12,14-15,26-27H,5-11,13,16-18,34H2,1H3,(H,35,44)(H,36,45);2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37);2-4,11-13H,5-10,14-15H2,1H3,(H,29,37)(H,30,35)(H,31,36);2*2-4,11-13H,5-10,14-15H2,1H3,(H,29,35)(H,30,36)
InChIKeyIWFDKAVKQMSAHM-UHFFFAOYSA-N
XLogP16.75
TPSA602.73 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms191
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.19
LogP ≤ 516.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 158823901) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4ccnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CN(C4C(=O)C(=O)C4N)CC5)nc4ccnn34)(CC1)CC2.CNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ccnn34)(CC1)CC2.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is IWFDKAVKQMSAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5.C26H26ClF2N5O3.C26H28ClFN6O3.C26H27ClFN5O3.C26H27F2N5O3/c1-19(41)33-9-6-32(7-10-33,8-11-33)18-36-31(45)24-15-23(38-25-4-12-37-40(24)25)30(44)35-16-20-2-3-21-5-13-39(17-22(21)14-20)27-26(34)28(42)29(27)43;1-15(35)26-7-4-25(5-8-26,6-9-26)14-31-24(37)21-11-20(33-22-19(29)13-32-34(21)22)23(36)30-12-16-2-3-18(28)17(27)10-16;1-29-24(37)26-8-5-25(6-9-26,7-10-26)15-31-23(36)20-13-19(33-21-4-11-32-34(20)21)22(35)30-14-16-2-3-18(28)17(27)12-16;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-19(28)18(27)12-17;1-16(34)26-8-5-25(6-9-26,7-10-26)15-30-24(36)21-13-20(32-22-4-11-31-33(21)22)23(35)29-14-17-2-3-18(27)19(28)12-17/h2-4,12,14-15,26-27H,5-11,13,16-18,34H2,1H3,(H,35,44)(H,36,45);2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37);2-4,11-13H,5-10,14-15H2,1H3,(H,29,37)(H,30,35)(H,31,36);2*2-4,11-13H,5-10,14-15H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 2676.19 g/mol, XLogP of 16.75, 36 rotatable bonds, 12 hydrogen bond donors, and 34 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-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 158823901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).