(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C72H81Cl4F14N25O4 — CID 158305500

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 158305500) has the molecular formula C72H81Cl4F14N25O4 and a molecular weight of 1768.39 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 158305500
• Molecular Formula: C72H81Cl4F14N25O4
• Molecular Weight: 1768.39 g/mol
• Exact Mass: 1765.54
• IUPAC Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.C[C@@H](Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C19H19ClF4N6O.C19H20ClF3N6O.C15H13ClF3N7O.5H2/c1-9(2)18(3,17(31)28-8-19(22,23)24)30-16-13(21)7-27-15(29-16)12-6-26-14-11(12)4-10(20)5-25-14;1-9(2)14(18(31)28-8-19(22,23)24)30(3)17-13(21)7-27-16(29-17)12-6-26-15-11(12)4-10(20)5-25-15;1-10(2)15(18(30)27-9-19(21,22)23)29(3)14-4-5-24-17(28-14)13-8-26-16-12(13)6-11(20)7-25-16;1-7(13(27)22-5-15(17,18)19)25-14-24-6-23-12(26-14)10-4-21-11-9(10)2-8(16)3-20-11;;;;;/h4-7,9H,8H2,1-3H3,(H,25,26)(H,28,31)(H,27,29,30);4-7,9,14H,8H2,1-3H3,(H,25,26)(H,28,31);4-8,10,15H,9H2,1-3H3,(H,25,26)(H,27,30);2-4,6-7H,5H2,1H3,(H,20,21)(H,22,27)(H,23,24,25,26);5*1H/t18-;14-;15-;7-;;;;;/m0111...../s1
• InChIKey: GNANSGRHAKBKHS-WBGWITTGSA-N
• XLogP: 15.86
• TPSA: 377.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.39
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 158305500) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.C[C@@H](Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The InChIKey is GNANSGRHAKBKHS-WBGWITTGSA-N. The full InChI is InChI=1S/2C19H19ClF4N6O.C19H20ClF3N6O.C15H13ClF3N7O.5H2/c1-9(2)18(3,17(31)28-8-19(22,23)24)30-16-13(21)7-27-15(29-16)12-6-26-14-11(12)4-10(20)5-25-14;1-9(2)14(18(31)28-8-19(22,23)24)30(3)17-13(21)7-27-16(29-17)12-6-26-15-11(12)4-10(20)5-25-15;1-10(2)15(18(30)27-9-19(21,22)23)29(3)14-4-5-24-17(28-14)13-8-26-16-12(13)6-11(20)7-25-16;1-7(13(27)22-5-15(17,18)19)25-14-24-6-23-12(26-14)10-4-21-11-9(10)2-8(16)3-20-11;;;;;/h4-7,9H,8H2,1-3H3,(H,25,26)(H,28,31)(H,27,29,30);4-7,9,14H,8H2,1-3H3,(H,25,26)(H,28,31);4-8,10,15H,9H2,1-3H3,(H,25,26)(H,27,30);2-4,6-7H,5H2,1H3,(H,20,21)(H,22,27)(H,23,24,25,26);5*1H/t18-;14-;15-;7-;;;;;/m0111...../s1.

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

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1768.39 g/mol, XLogP of 15.86, 23 rotatable bonds, 10 hydrogen bond donors, and 21 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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 158305500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).