7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C197H184F4N52O37S2 — CID 157279989

IUPAC7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cn1.CCC(=O)c1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3ccnn23)c1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(C)(F)F)nc4)n4nccc4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4nccc4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4nccc4n3)cc2N1
InChIInChI=1S/C27H24N6O5.2C25H21F2N7O4.2C25H27N7O4.2C25H22N6O6S.C20H20N6O4/c1-3-22(34)18-6-4-5-16(11-18)14-29-26(36)21-13-19(31-24-9-10-30-33(21)24)25(35)28-15-17-7-8-23-20(12-17)32(2)27(37)38-23;1-25(26,27)20-6-4-15(12-28-20)13-30-23(36)18-10-16(32-21-7-8-31-34(18)21)22(35)29-11-14-3-5-19-17(9-14)33(2)24(37)38-19;1-25(26,27)20-5-3-15(11-28-20)12-30-24(37)18-9-17(32-21-6-7-31-34(18)21)23(36)29-10-14-2-4-19-16(8-14)33-22(35)13-38-19;2*33-23-14-36-21-2-1-15(9-18(21)30-23)11-26-24(34)19-10-20(32-22(29-19)3-6-28-32)25(35)27-12-17-13-31-7-4-16(17)5-8-31;1-38(35,36)17-5-2-15(3-6-17)12-27-25(34)20-11-19(29-22-8-9-28-31(20)22)24(33)26-13-16-4-7-21-18(10-16)30-23(32)14-37-21;1-30-19-11-16(6-7-21(19)37-25(30)34)14-26-23(32)18-12-20(31-22(29-18)8-9-28-31)24(33)27-13-15-4-3-5-17(10-15)38(2,35)36;1-11(2)23-20(29)15-8-14(24-17-5-6-22-26(15)17)19(28)21-9-12-3-4-16-13(7-12)25-18(27)10-30-16/h4-13H,3,14-15H2,1-2H3,(H,28,35)(H,29,36);3-10,12H,11,13H2,1-2H3,(H,29,35)(H,30,36);2-9,11H,10,12-13H2,1H3,(H,29,36)(H,30,37)(H,33,35);2*1-3,6,9-10,16-17H,4-5,7-8,11-14H2,(H,26,34)(H,27,35)(H,30,33);2-11H,12-14H2,1H3,(H,26,33)(H,27,34)(H,30,32);3-12H,13-14H2,1-2H3,(H,26,32)(H,27,33);3-8,11H,9-10H2,1-2H3,(H,21,28)(H,23,29)(H,25,27)/t;;;2*17-;;;/m...10.../s1
InChIKeyAZNZAVAKHJOFAH-LKMSJTSXSA-N
MW4012.09 g/mol
LogP13.61
Rot. Bonds53

About 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 157279989) has the molecular formula C197H184F4N52O37S2 and a molecular weight of 4012.09 g/mol. Its IUPAC name is 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID157279989
Molecular FormulaC197H184F4N52O37S2
Molecular Weight4012.09 g/mol
Exact Mass4009.35
IUPAC Name7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cn1.CCC(=O)c1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3ccnn23)c1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(C)(F)F)nc4)n4nccc4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4nccc4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4nccc4n3)cc2N1
InChIInChI=1S/C27H24N6O5.2C25H21F2N7O4.2C25H27N7O4.2C25H22N6O6S.C20H20N6O4/c1-3-22(34)18-6-4-5-16(11-18)14-29-26(36)21-13-19(31-24-9-10-30-33(21)24)25(35)28-15-17-7-8-23-20(12-17)32(2)27(37)38-23;1-25(26,27)20-6-4-15(12-28-20)13-30-23(36)18-10-16(32-21-7-8-31-34(18)21)22(35)29-11-14-3-5-19-17(9-14)33(2)24(37)38-19;1-25(26,27)20-5-3-15(11-28-20)12-30-24(37)18-9-17(32-21-6-7-31-34(18)21)23(36)29-10-14-2-4-19-16(8-14)33-22(35)13-38-19;2*33-23-14-36-21-2-1-15(9-18(21)30-23)11-26-24(34)19-10-20(32-22(29-19)3-6-28-32)25(35)27-12-17-13-31-7-4-16(17)5-8-31;1-38(35,36)17-5-2-15(3-6-17)12-27-25(34)20-11-19(29-22-8-9-28-31(20)22)24(33)26-13-16-4-7-21-18(10-16)30-23(32)14-37-21;1-30-19-11-16(6-7-21(19)37-25(30)34)14-26-23(32)18-12-20(31-22(29-18)8-9-28-31)24(33)27-13-15-4-3-5-17(10-15)38(2,35)36;1-11(2)23-20(29)15-8-14(24-17-5-6-22-26(15)17)19(28)21-9-12-3-4-16-13(7-12)25-18(27)10-30-16/h4-13H,3,14-15H2,1-2H3,(H,28,35)(H,29,36);3-10,12H,11,13H2,1-2H3,(H,29,35)(H,30,36);2-9,11H,10,12-13H2,1H3,(H,29,36)(H,30,37)(H,33,35);2*1-3,6,9-10,16-17H,4-5,7-8,11-14H2,(H,26,34)(H,27,35)(H,30,33);2-11H,12-14H2,1H3,(H,26,33)(H,27,34)(H,30,32);3-12H,13-14H2,1-2H3,(H,26,32)(H,27,33);3-8,11H,9-10H2,1-2H3,(H,21,28)(H,23,29)(H,25,27)/t;;;2*17-;;;/m...10.../s1
InChIKeyAZNZAVAKHJOFAH-LKMSJTSXSA-N
XLogP13.61
TPSA1121.80 Ų
H-Bond Donors21
H-Bond Acceptors68
Rotatable Bonds53
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004012.09
LogP ≤ 513.61
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1068

Analyze 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 157279989) is 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cn1.CCC(=O)c1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3ccnn23)c1.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(C)(F)F)nc4)n4nccc4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4nccc4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4nccc4n3)cc2N1.
What is the InChIKey of 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is AZNZAVAKHJOFAH-LKMSJTSXSA-N. The full InChI is InChI=1S/C27H24N6O5.2C25H21F2N7O4.2C25H27N7O4.2C25H22N6O6S.C20H20N6O4/c1-3-22(34)18-6-4-5-16(11-18)14-29-26(36)21-13-19(31-24-9-10-30-33(21)24)25(35)28-15-17-7-8-23-20(12-17)32(2)27(37)38-23;1-25(26,27)20-6-4-15(12-28-20)13-30-23(36)18-10-16(32-21-7-8-31-34(18)21)22(35)29-11-14-3-5-19-17(9-14)33(2)24(37)38-19;1-25(26,27)20-5-3-15(11-28-20)12-30-24(37)18-9-17(32-21-6-7-31-34(18)21)23(36)29-10-14-2-4-19-16(8-14)33-22(35)13-38-19;2*33-23-14-36-21-2-1-15(9-18(21)30-23)11-26-24(34)19-10-20(32-22(29-19)3-6-28-32)25(35)27-12-17-13-31-7-4-16(17)5-8-31;1-38(35,36)17-5-2-15(3-6-17)12-27-25(34)20-11-19(29-22-8-9-28-31(20)22)24(33)26-13-16-4-7-21-18(10-16)30-23(32)14-37-21;1-30-19-11-16(6-7-21(19)37-25(30)34)14-26-23(32)18-12-20(31-22(29-18)8-9-28-31)24(33)27-13-15-4-3-5-17(10-15)38(2,35)36;1-11(2)23-20(29)15-8-14(24-17-5-6-22-26(15)17)19(28)21-9-12-3-4-16-13(7-12)25-18(27)10-30-16/h4-13H,3,14-15H2,1-2H3,(H,28,35)(H,29,36);3-10,12H,11,13H2,1-2H3,(H,29,35)(H,30,36);2-9,11H,10,12-13H2,1H3,(H,29,36)(H,30,37)(H,33,35);2*1-3,6,9-10,16-17H,4-5,7-8,11-14H2,(H,26,34)(H,27,35)(H,30,33);2-11H,12-14H2,1H3,(H,26,33)(H,27,34)(H,30,32);3-12H,13-14H2,1-2H3,(H,26,32)(H,27,33);3-8,11H,9-10H2,1-2H3,(H,21,28)(H,23,29)(H,25,27)/t;;;2*17-;;;/m...10.../s1.
What are the key properties of 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 4012.09 g/mol, XLogP of 13.61, 53 rotatable bonds, 21 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(3-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 157279989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).