3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide

C82H68F6N22O4 — CID 159028277

IUPAC3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESCC(F)(F)c1cnc(NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)c(C(=O)Nc2ccc(F)cc2)c1.CN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1.Cc1cc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)ccc1F
InChIInChI=1S/C28H25FN6O2.C27H22F3N7O.C27H21F2N9O/c1-16-12-20(9-10-23(16)29)17(2)33-27(36)22-4-3-11-30-25(22)31-14-18-5-7-19(8-6-18)21-13-24-26(32-15-21)35-28(37)34-24;1-27(29,30)18-11-22(26(38)35-20-8-6-19(28)7-9-20)24(34-14-18)32-12-15-2-4-16(5-3-15)17-10-21-23(31)36-37-25(21)33-13-17;1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h3-13,15,17H,14H2,1-2H3,(H,30,31)(H,33,36)(H2,32,34,35,37);2-11,13-14H,12H2,1H3,(H,32,34)(H,35,38)(H3,31,33,36,37);2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37)/t17-;;/m0../s1
InChIKeyJUNYBAZCRIPGSE-RMRYJAPISA-N
MW1539.58 g/mol
LogP14.61
Rot. Bonds21

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 159028277) has the molecular formula C82H68F6N22O4 and a molecular weight of 1539.58 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
PubChem CID159028277
Molecular FormulaC82H68F6N22O4
Molecular Weight1539.58 g/mol
Exact Mass1538.57
IUPAC Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESCC(F)(F)c1cnc(NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)c(C(=O)Nc2ccc(F)cc2)c1.CN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1.Cc1cc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)ccc1F
InChIInChI=1S/C28H25FN6O2.C27H22F3N7O.C27H21F2N9O/c1-16-12-20(9-10-23(16)29)17(2)33-27(36)22-4-3-11-30-25(22)31-14-18-5-7-19(8-6-18)21-13-24-26(32-15-21)35-28(37)34-24;1-27(29,30)18-11-22(26(38)35-20-8-6-19(28)7-9-20)24(34-14-18)32-12-15-2-4-16(5-3-15)17-10-21-23(31)36-37-25(21)33-13-17;1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h3-13,15,17H,14H2,1-2H3,(H,30,31)(H,33,36)(H2,32,34,35,37);2-11,13-14H,12H2,1H3,(H,32,34)(H,35,38)(H3,31,33,36,37);2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37)/t17-;;/m0../s1
InChIKeyJUNYBAZCRIPGSE-RMRYJAPISA-N
XLogP14.61
TPSA386.67 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001539.58
LogP ≤ 514.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (CID 159028277) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide is CC(F)(F)c1cnc(NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)c(C(=O)Nc2ccc(F)cc2)c1.CN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1.Cc1cc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)ccc1F.
What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is JUNYBAZCRIPGSE-RMRYJAPISA-N. The full InChI is InChI=1S/C28H25FN6O2.C27H22F3N7O.C27H21F2N9O/c1-16-12-20(9-10-23(16)29)17(2)33-27(36)22-4-3-11-30-25(22)31-14-18-5-7-19(8-6-18)21-13-24-26(32-15-21)35-28(37)34-24;1-27(29,30)18-11-22(26(38)35-20-8-6-19(28)7-9-20)24(34-14-18)32-12-15-2-4-16(5-3-15)17-10-21-23(31)36-37-25(21)33-13-17;1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h3-13,15,17H,14H2,1-2H3,(H,30,31)(H,33,36)(H2,32,34,35,37);2-11,13-14H,12H2,1H3,(H,32,34)(H,35,38)(H3,31,33,36,37);2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37)/t17-;;/m0../s1.
What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 1539.58 g/mol, XLogP of 14.61, 21 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(1,1-difluoroethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 159028277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).