3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide

C137H164F11N45O7 — CID 160957594

IUPAC3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESC[C@H]1CCCN1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C)c4ncccc34)ncc2F)C1.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCCC4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCOCC4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CC[C@@H](F)C4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCC(F)(F)C4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCCCC4)C3)n2)c2cccnc21
InChIInChI=1S/C23H26F3N7O.C23H27F2N7O2.2C23H29FN8O.C23H28FN7O.C22H25F3N8O/c1-32-22-17(9-15(25)10-28-22)20(31-32)21-27-11-18(26)19(30-21)8-13-3-2-4-16(7-13)29-23(34)33-6-5-14(24)12-33;1-31-22-17(11-15(24)12-27-22)20(30-31)21-26-13-18(25)19(29-21)10-14-3-2-4-16(9-14)28-23(33)32-5-7-34-8-6-32;1-14-6-5-11-32(14)23(33)28-16-8-3-7-15(12-16)27-20-18(24)13-26-21(29-20)19-17-9-4-10-25-22(17)31(2)30-19;1-31-22-17(9-6-10-25-22)19(30-31)21-26-14-18(24)20(29-21)27-15-7-5-8-16(13-15)28-23(33)32-11-3-2-4-12-32;1-30-22-17(8-5-9-25-22)20(29-30)21-26-14-18(24)19(28-21)13-15-6-4-7-16(12-15)27-23(32)31-10-2-3-11-31;1-32-20-15(6-3-8-26-20)17(31-32)19-27-11-16(23)18(30-19)28-13-4-2-5-14(10-13)29-21(34)33-9-7-22(24,25)12-33/h9-11,13-14,16H,2-8,12H2,1H3,(H,29,34);11-14,16H,2-10H2,1H3,(H,28,33);4,9-10,13-16H,3,5-8,11-12H2,1-2H3,(H,28,33)(H,26,27,29);6,9-10,14-16H,2-5,7-8,11-13H2,1H3,(H,28,33)(H,26,27,29);5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H,27,32);3,6,8,11,13-14H,2,4-5,7,9-10,12H2,1H3,(H,29,34)(H,27,28,30)/t13?,14-,16-;14?,16-;14-,15-,16+;15-,16+;15?,16-;13-,14+/m110010/s1
InChIKeySWPBPVBLZLWKMK-ZUGZUBDLSA-N
MW2762.10 g/mol
LogP20.18
Rot. Bonds24

About 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide

3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 160957594) has the molecular formula C137H164F11N45O7 and a molecular weight of 2762.10 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID160957594
Molecular FormulaC137H164F11N45O7
Molecular Weight2762.10 g/mol
Exact Mass2760.37
IUPAC Name3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESC[C@H]1CCCN1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C)c4ncccc34)ncc2F)C1.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCCC4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCOCC4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CC[C@@H](F)C4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCC(F)(F)C4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCCCC4)C3)n2)c2cccnc21
InChIInChI=1S/C23H26F3N7O.C23H27F2N7O2.2C23H29FN8O.C23H28FN7O.C22H25F3N8O/c1-32-22-17(9-15(25)10-28-22)20(31-32)21-27-11-18(26)19(30-21)8-13-3-2-4-16(7-13)29-23(34)33-6-5-14(24)12-33;1-31-22-17(11-15(24)12-27-22)20(30-31)21-26-13-18(25)19(29-21)10-14-3-2-4-16(9-14)28-23(33)32-5-7-34-8-6-32;1-14-6-5-11-32(14)23(33)28-16-8-3-7-15(12-16)27-20-18(24)13-26-21(29-20)19-17-9-4-10-25-22(17)31(2)30-19;1-31-22-17(9-6-10-25-22)19(30-31)21-26-14-18(24)20(29-21)27-15-7-5-8-16(13-15)28-23(33)32-11-3-2-4-12-32;1-30-22-17(8-5-9-25-22)20(29-30)21-26-14-18(24)19(28-21)13-15-6-4-7-16(12-15)27-23(32)31-10-2-3-11-31;1-32-20-15(6-3-8-26-20)17(31-32)19-27-11-16(23)18(30-19)28-13-4-2-5-14(10-13)29-21(34)33-9-7-22(24,25)12-33/h9-11,13-14,16H,2-8,12H2,1H3,(H,29,34);11-14,16H,2-10H2,1H3,(H,28,33);4,9-10,13-16H,3,5-8,11-12H2,1-2H3,(H,28,33)(H,26,27,29);6,9-10,14-16H,2-5,7-8,11-13H2,1H3,(H,28,33)(H,26,27,29);5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H,27,32);3,6,8,11,13-14H,2,4-5,7,9-10,12H2,1H3,(H,29,34)(H,27,28,30)/t13?,14-,16-;14?,16-;14-,15-,16+;15-,16+;15?,16-;13-,14+/m110010/s1
InChIKeySWPBPVBLZLWKMK-ZUGZUBDLSA-N
XLogP20.18
TPSA578.30 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002762.10
LogP ≤ 520.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Analyze 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(7-{1-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387891
1-[2-Fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25261074
1-[2-Fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 68838111
1-[2-Fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 68839415
1-Ethyl-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867695
1-[4-[1-[1-[(6-Fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 69270167
tris[[3-[2-fluoro-4-[5-[(4S)-4-(5-fluoro-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,2,4-triazol-1-yl]methyl] phosphate
CID 87243898
1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one
CID 87551145
1-(2-Fluoroethyl)-3-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 87605848
Tris[[3-[2-fluoro-4-[5-[4-(5-fluoro-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,2,4-triazol-1-yl]methyl] phosphate
CID 88584941
1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea
CID 91273079

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide (CID 160957594) is 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide is C[C@H]1CCCN1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3nn(C)c4ncccc34)ncc2F)C1.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCCC4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CCOCC4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(CC3CCC[C@@H](NC(=O)N4CC[C@@H](F)C4)C3)n2)c2cc(F)cnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCC(F)(F)C4)C3)n2)c2cccnc21.Cn1nc(-c2ncc(F)c(N[C@H]3CCC[C@@H](NC(=O)N4CCCCC4)C3)n2)c2cccnc21.
What is the InChIKey of 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is SWPBPVBLZLWKMK-ZUGZUBDLSA-N. The full InChI is InChI=1S/C23H26F3N7O.C23H27F2N7O2.2C23H29FN8O.C23H28FN7O.C22H25F3N8O/c1-32-22-17(9-15(25)10-28-22)20(31-32)21-27-11-18(26)19(30-21)8-13-3-2-4-16(7-13)29-23(34)33-6-5-14(24)12-33;1-31-22-17(11-15(24)12-27-22)20(30-31)21-26-13-18(25)19(29-21)10-14-3-2-4-16(9-14)28-23(33)32-5-7-34-8-6-32;1-14-6-5-11-32(14)23(33)28-16-8-3-7-15(12-16)27-20-18(24)13-26-21(29-20)19-17-9-4-10-25-22(17)31(2)30-19;1-31-22-17(9-6-10-25-22)19(30-31)21-26-14-18(24)20(29-21)27-15-7-5-8-16(13-15)28-23(33)32-11-3-2-4-12-32;1-30-22-17(8-5-9-25-22)20(29-30)21-26-14-18(24)19(28-21)13-15-6-4-7-16(12-15)27-23(32)31-10-2-3-11-31;1-32-20-15(6-3-8-26-20)17(31-32)19-27-11-16(23)18(30-19)28-13-4-2-5-14(10-13)29-21(34)33-9-7-22(24,25)12-33/h9-11,13-14,16H,2-8,12H2,1H3,(H,29,34);11-14,16H,2-10H2,1H3,(H,28,33);4,9-10,13-16H,3,5-8,11-12H2,1-2H3,(H,28,33)(H,26,27,29);6,9-10,14-16H,2-5,7-8,11-13H2,1H3,(H,28,33)(H,26,27,29);5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H,27,32);3,6,8,11,13-14H,2,4-5,7,9-10,12H2,1H3,(H,29,34)(H,27,28,30)/t13?,14-,16-;14?,16-;14-,15-,16+;15-,16+;15?,16-;13-,14+/m110010/s1.
What are the key properties of 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 2762.10 g/mol, XLogP of 20.18, 24 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3R)-3-fluoro-N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide;(2S)-N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide;N-[(1R,3S)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]piperidine-1-carboxamide;N-[(1R)-3-[[5-fluoro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 160957594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).