(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C91H81Cl3F18N30O5S — CID 159199052

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 159199052) has the molecular formula C91H81Cl3F18N30O5S and a molecular weight of 2155.24 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 159199052
• Molecular Formula: C91H81Cl3F18N30O5S
• Molecular Weight: 2155.24 g/mol
• Exact Mass: 2152.55
• IUPAC Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: CSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.C[C@]1(C(=O)NCC(F)(F)F)C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H]2C[C@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C19H17ClF4N6O.C19H16ClF3N6O.2C18H16F4N6O.C17H16ClF3N6OS/c1-18(17(31)28-9-19(22,23)24)5-11(21)8-30(18)14-2-3-25-16(29-14)13-7-27-15-12(13)4-10(20)6-26-15;20-10-5-11-12(7-26-16(11)25-6-10)17-24-2-1-15(28-17)29-13-3-9(13)4-14(29)18(30)27-8-19(21,22)23;2*19-12-8-25-15(11-7-24-14-10(11)3-1-5-23-14)27-16(12)28-6-2-4-13(28)17(29)26-9-18(20,21)22;1-29-7-12(16(28)25-8-17(19,20)21)26-13-2-3-22-15(27-13)11-6-24-14-10(11)4-9(18)5-23-14/h2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31);1-2,5-7,9,13-14H,3-4,8H2,(H,25,26)(H,27,30);2*1,3,5,7-8,13H,2,4,6,9H2,(H,23,24)(H,26,29);2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t11-,18+;9-,13-,14-;2*13-;12-/m01100/s1
• InChIKey: KPARNZKECGOLOZ-WZZFKPHHSA-N
• XLogP: 16.09
• TPSA: 442.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.24
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 159199052) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.C[C@]1(C(=O)NCC(F)(F)F)C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H]2C[C@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.

What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is KPARNZKECGOLOZ-WZZFKPHHSA-N. The full InChI is InChI=1S/C19H17ClF4N6O.C19H16ClF3N6O.2C18H16F4N6O.C17H16ClF3N6OS/c1-18(17(31)28-9-19(22,23)24)5-11(21)8-30(18)14-2-3-25-16(29-14)13-7-27-15-12(13)4-10(20)6-26-15;20-10-5-11-12(7-26-16(11)25-6-10)17-24-2-1-15(28-17)29-13-3-9(13)4-14(29)18(30)27-8-19(21,22)23;2*19-12-8-25-15(11-7-24-14-10(11)3-1-5-23-14)27-16(12)28-6-2-4-13(28)17(29)26-9-18(20,21)22;1-29-7-12(16(28)25-8-17(19,20)21)26-13-2-3-22-15(27-13)11-6-24-14-10(11)4-9(18)5-23-14/h2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31);1-2,5-7,9,13-14H,3-4,8H2,(H,25,26)(H,27,30);2*1,3,5,7-8,13H,2,4,6,9H2,(H,23,24)(H,26,29);2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t11-,18+;9-,13-,14-;2*13-;12-/m01100/s1.

What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 2155.24 g/mol, XLogP of 16.09, 23 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(1R,3R,5R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159199052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).