(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C75H88Cl4F13N25O4S2 — CID 157117028

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 157117028) has the molecular formula C75H88Cl4F13N25O4S2 and a molecular weight of 1856.62 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 157117028
• Molecular Formula: C75H88Cl4F13N25O4S2
• Molecular Weight: 1856.62 g/mol
• Exact Mass: 1853.54
• IUPAC Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: CSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)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.N#CCC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H18ClF3N6OS.C19H17ClF4N6O.C18H15ClF3N7O.C17H16ClF3N6OS.11H2/c1-33-9-16(20(32)28-10-21(23,24)25)30-18-12-4-2-3-5-15(12)29-19(31-18)14-8-27-17-13(14)6-11(22)7-26-17;1-18(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;19-10-6-11-12(8-26-15(11)25-7-10)16-24-5-3-14(29-16)28-13(2-1-4-23)17(30)27-9-18(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;;;;;;;;;;;/h2-8,16H,9-10H2,1H3,(H,26,27)(H,28,32)(H,29,30,31);2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31);3,5-8,13H,1-2,9H2,(H,25,26)(H,27,30)(H,24,28,29);2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27);11*1H/t16-;11-,18+;13-;12-;;;;;;;;;;;/m0000.........../s1
• InChIKey: AHNIQTSDYABQQJ-ADEDHWMKSA-N
• XLogP: 17.94
• TPSA: 397.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1856.62
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 157117028) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)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.N#CCC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The InChIKey is AHNIQTSDYABQQJ-ADEDHWMKSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS.C19H17ClF4N6O.C18H15ClF3N7O.C17H16ClF3N6OS.11H2/c1-33-9-16(20(32)28-10-21(23,24)25)30-18-12-4-2-3-5-15(12)29-19(31-18)14-8-27-17-13(14)6-11(22)7-26-17;1-18(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;19-10-6-11-12(8-26-15(11)25-7-10)16-24-5-3-14(29-16)28-13(2-1-4-23)17(30)27-9-18(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;;;;;;;;;;;/h2-8,16H,9-10H2,1H3,(H,26,27)(H,28,32)(H,29,30,31);2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31);3,5-8,13H,1-2,9H2,(H,25,26)(H,27,30)(H,24,28,29);2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27);11*1H/t16-;11-,18+;13-;12-;;;;;;;;;;;/m0000.........../s1.

What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1856.62 g/mol, XLogP of 17.94, 25 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;(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;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 157117028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).