4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C148H160F10N36O12S5 — CID 158233925

IUPAC4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCC(F)(F)CC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5ccccc5C(N)=O)cc34)c(NC3CCOCC3)c2)CC1.Cc1nc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2cc1Sc1cc(F)cc(F)c1.N[C@H]1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C30H31F4N7OS.C30H33F2N7O4S.C30H33F2N7O2S.C30H34N8O3S.C28H29F2N7O2S/c1-40-8-10-41(11-9-40)21-2-3-24(26(15-21)36-20-4-6-30(33,34)7-5-20)29(42)37-28-25-16-23(17-35-27(25)38-39-28)43-22-13-18(31)12-19(32)14-22;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)34-22-4-10-43-11-5-22)30(40)35-29-26-16-24(17-33-28(26)36-37-29)44(41,42)18-19-12-20(31)14-21(32)13-19;1-18-27(42-23-14-19(31)13-20(32)15-23)17-25-28(33-18)36-37-29(25)35-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)34-21-5-11-41-12-6-21;1-37-10-12-38(13-11-37)20-6-7-22(25(16-20)33-19-8-14-41-15-9-19)30(40)34-29-24-17-21(18-32-28(24)35-36-29)42-26-5-3-2-4-23(26)27(31)39;29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h2-3,12-17,20,36H,4-11H2,1H3,(H2,35,37,38,39,42);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);3-4,13-17,21,34H,5-12H2,1-2H3,(H2,33,35,36,37,40);2-7,16-19,33H,8-15H2,1H3,(H2,31,39)(H2,32,34,35,36,40);1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38)/t;;;;18-/m....0/s1
InChIKeyGESLXEGXQFOTNW-PFXFJQGWSA-N
MW2985.46 g/mol
LogP24.05
Rot. Bonds37

About 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158233925) has the molecular formula C148H160F10N36O12S5 and a molecular weight of 2985.46 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID158233925
Molecular FormulaC148H160F10N36O12S5
Molecular Weight2985.46 g/mol
Exact Mass2983.15
IUPAC Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCC(F)(F)CC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5ccccc5C(N)=O)cc34)c(NC3CCOCC3)c2)CC1.Cc1nc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2cc1Sc1cc(F)cc(F)c1.N[C@H]1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C30H31F4N7OS.C30H33F2N7O4S.C30H33F2N7O2S.C30H34N8O3S.C28H29F2N7O2S/c1-40-8-10-41(11-9-40)21-2-3-24(26(15-21)36-20-4-6-30(33,34)7-5-20)29(42)37-28-25-16-23(17-35-27(25)38-39-28)43-22-13-18(31)12-19(32)14-22;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)34-22-4-10-43-11-5-22)30(40)35-29-26-16-24(17-33-28(26)36-37-29)44(41,42)18-19-12-20(31)14-21(32)13-19;1-18-27(42-23-14-19(31)13-20(32)15-23)17-25-28(33-18)36-37-29(25)35-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)34-21-5-11-41-12-6-21;1-37-10-12-38(13-11-37)20-6-7-22(25(16-20)33-19-8-14-41-15-9-19)30(40)34-29-24-17-21(18-32-28(24)35-36-29)42-26-5-3-2-4-23(26)27(31)39;29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h2-3,12-17,20,36H,4-11H2,1H3,(H2,35,37,38,39,42);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);3-4,13-17,21,34H,5-12H2,1-2H3,(H2,33,35,36,37,40);2-7,16-19,33H,8-15H2,1H3,(H2,31,39)(H2,32,34,35,36,40);1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38)/t;;;;18-/m....0/s1
InChIKeyGESLXEGXQFOTNW-PFXFJQGWSA-N
XLogP24.05
TPSA582.83 Ų
H-Bond Donors17
H-Bond Acceptors41
Rotatable Bonds37
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002985.46
LogP ≤ 524.05
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1041

Analyze 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide with MolForge

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Related Compounds

N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 60142910
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 60142911
N-[5-[(3,5-difluorophenyl)sulfamoyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 60143036
N-[5-[(3,5-difluorophenyl)methylsulfanyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 60143037
N-[5-(3,5-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 68349755
(S)-N-(5-(3,5-difluorophenylthio)-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl) acetamido)-4-(3-(2,2,2-trifluoroacetamido)pyrrolidin-1-yl)benzamide
CID 86680573
N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide
CID 89465710
N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465761
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465858
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-2-ylamino)benzamide
CID 89939764
[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 157083241
N-[5-[(3,5-difluorophenyl)sulfonylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 157545544

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 158233925) is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(S(=O)(=O)Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCC(F)(F)CC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5ccccc5C(N)=O)cc34)c(NC3CCOCC3)c2)CC1.Cc1nc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2cc1Sc1cc(F)cc(F)c1.N[C@H]1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is GESLXEGXQFOTNW-PFXFJQGWSA-N. The full InChI is InChI=1S/C30H31F4N7OS.C30H33F2N7O4S.C30H33F2N7O2S.C30H34N8O3S.C28H29F2N7O2S/c1-40-8-10-41(11-9-40)21-2-3-24(26(15-21)36-20-4-6-30(33,34)7-5-20)29(42)37-28-25-16-23(17-35-27(25)38-39-28)43-22-13-18(31)12-19(32)14-22;1-38-6-8-39(9-7-38)23-2-3-25(27(15-23)34-22-4-10-43-11-5-22)30(40)35-29-26-16-24(17-33-28(26)36-37-29)44(41,42)18-19-12-20(31)14-21(32)13-19;1-18-27(42-23-14-19(31)13-20(32)15-23)17-25-28(33-18)36-37-29(25)35-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)34-21-5-11-41-12-6-21;1-37-10-12-38(13-11-37)20-6-7-22(25(16-20)33-19-8-14-41-15-9-19)30(40)34-29-24-17-21(18-32-28(24)35-36-29)42-26-5-3-2-4-23(26)27(31)39;29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h2-3,12-17,20,36H,4-11H2,1H3,(H2,35,37,38,39,42);2-3,12-17,22,34H,4-11,18H2,1H3,(H2,33,35,36,37,40);3-4,13-17,21,34H,5-12H2,1-2H3,(H2,33,35,36,37,40);2-7,16-19,33H,8-15H2,1H3,(H2,31,39)(H2,32,34,35,36,40);1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38)/t;;;;18-/m....0/s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 2985.46 g/mol, XLogP of 24.05, 37 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide;N-[5-(2-carbamoylphenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;2-[(4,4-difluorocyclohexyl)amino]-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfonyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-(3,5-difluorophenyl)sulfanyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158233925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).