3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C124H111F18N23O10S — CID 159956694

About 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 159956694) has the molecular formula C124H111F18N23O10S and a molecular weight of 2457.43 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 159956694
• Molecular Formula: C124H111F18N23O10S
• Molecular Weight: 2457.43 g/mol
• Exact Mass: 2455.83
• IUPAC Name: 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCSC3)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3cnc(N)nc32)c1
• InChI: InChI=1S/C34H32F6N6O4.C31H28F5N5O2.C30H26F5N5O2S.C29H25F2N7O2/c1-33(2,3)50-32(49)45-15-24-27(16-45)46(44-30(24)34(38,39)40)17-28(47)43-26(12-18-10-20(35)14-21(36)11-18)29-22(6-5-9-42-29)19-7-8-25(37)23(13-19)31(48)41-4;1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36;1-36-29(42)21-14-18(7-8-23(21)32)20-6-3-10-37-27(20)24(13-17-4-2-5-19(31)12-17)38-26(41)15-40-25-9-11-43-16-22(25)28(39-40)30(33,34)35;1-33-28(40)19-5-2-4-18(13-19)23-6-3-8-34-26(23)24(12-17-10-21(30)14-22(31)11-17)36-25(39)16-38-9-7-20-15-35-29(32)37-27(20)38/h5-11,13-14,26H,12,15-17H2,1-4H3,(H,41,48)(H,43,47);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,43)(H,39,42);2-8,10,12,14,24H,9,11,13,15-16H2,1H3,(H,36,42)(H,38,41);2-11,13-15,24H,12,16H2,1H3,(H,33,40)(H,36,39)(H2,32,35,37)/t26-;25-;2*24-/m0000/s1
• InChIKey: OCUOUMNAQGLVMD-GFJZVPBZSA-N
• XLogP: 20.98
• TPSA: 424.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2457.43
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 159956694) is 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCSC3)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3cnc(N)nc32)c1.

What is the InChIKey of 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is OCUOUMNAQGLVMD-GFJZVPBZSA-N. The full InChI is InChI=1S/C34H32F6N6O4.C31H28F5N5O2.C30H26F5N5O2S.C29H25F2N7O2/c1-33(2,3)50-32(49)45-15-24-27(16-45)46(44-30(24)34(38,39)40)17-28(47)43-26(12-18-10-20(35)14-21(36)11-18)29-22(6-5-9-42-29)19-7-8-25(37)23(13-19)31(48)41-4;1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36;1-36-29(42)21-14-18(7-8-23(21)32)20-6-3-10-37-27(20)24(13-17-4-2-5-19(31)12-17)38-26(41)15-40-25-9-11-43-16-22(25)28(39-40)30(33,34)35;1-33-28(40)19-5-2-4-18(13-19)23-6-3-8-34-26(23)24(12-17-10-21(30)14-22(31)11-17)36-25(39)16-38-9-7-20-15-35-29(32)37-27(20)38/h5-11,13-14,26H,12,15-17H2,1-4H3,(H,41,48)(H,43,47);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,43)(H,39,42);2-8,10,12,14,24H,9,11,13,15-16H2,1H3,(H,36,42)(H,38,41);2-11,13-15,24H,12,16H2,1H3,(H,33,40)(H,36,39)(H2,32,35,37)/t26-;25-;2*24-/m0000/s1.

What are the key properties of 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 2457.43 g/mol, XLogP of 20.98, 32 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-1-[[2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 159956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).