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

C87H112Cl2F10N32O5 — CID 159132980

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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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 159132980) has the molecular formula C87H112Cl2F10N32O5 and a molecular weight of 1946.96 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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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: 159132980
• Molecular Formula: C87H112Cl2F10N32O5
• Molecular Weight: 1946.96 g/mol
• Exact Mass: 1944.87
• 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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ncnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.CCN(C)C(=O)[C@](C)(CC)Nc1ccnc(-c2c[nH]c3ncccc23)n1.CCNC(=O)C(C)(C)Nc1ncnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19ClF4N6O.C19H24N6O.C17H16ClF3N6O.C16H16F3N7O.C16H19N7O.9H2/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;1-5-19(3,18(26)25(4)6-2)24-15-9-11-21-17(23-15)14-12-22-16-13(14)8-7-10-20-16;1-16(2,15(28)25-8-17(19,20)21)27-12-3-4-22-14(26-12)11-7-24-13-10(11)5-9(18)6-23-13;1-15(2,13(27)22-7-16(17,18)19)26-14-24-8-23-12(25-14)10-6-21-11-9(10)4-3-5-20-11;1-4-17-14(24)16(2,3)23-15-21-9-20-13(22-15)11-8-19-12-10(11)6-5-7-18-12;;;;;;;;;/h4-7,9H,8H2,1-3H3,(H,25,26)(H,28,31)(H,27,29,30);7-12H,5-6H2,1-4H3,(H,20,22)(H,21,23,24);3-7H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27);3-6,8H,7H2,1-2H3,(H,20,21)(H,22,27)(H,23,24,25,26);5-9H,4H2,1-3H3,(H,17,24)(H,18,19)(H,20,21,22,23);9*1H/t18-;19-;;;;;;;;;;;;/m00............/s1
• InChIKey: KHDBAMLIKOTUJJ-WVERKEPASA-N
• XLogP: 17.18
• TPSA: 494.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.96
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159132980) 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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ncnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.CCN(C)C(=O)[C@](C)(CC)Nc1ccnc(-c2c[nH]c3ncccc23)n1.CCNC(=O)C(C)(C)Nc1ncnc(-c2c[nH]c3ncccc23)n1.[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)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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 KHDBAMLIKOTUJJ-WVERKEPASA-N. The full InChI is InChI=1S/C19H19ClF4N6O.C19H24N6O.C17H16ClF3N6O.C16H16F3N7O.C16H19N7O.9H2/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;1-5-19(3,18(26)25(4)6-2)24-15-9-11-21-17(23-15)14-12-22-16-13(14)8-7-10-20-16;1-16(2,15(28)25-8-17(19,20)21)27-12-3-4-22-14(26-12)11-7-24-13-10(11)5-9(18)6-23-13;1-15(2,13(27)22-7-16(17,18)19)26-14-24-8-23-12(25-14)10-6-21-11-9(10)4-3-5-20-11;1-4-17-14(24)16(2,3)23-15-21-9-20-13(22-15)11-8-19-12-10(11)6-5-7-18-12;;;;;;;;;/h4-7,9H,8H2,1-3H3,(H,25,26)(H,28,31)(H,27,29,30);7-12H,5-6H2,1-4H3,(H,20,22)(H,21,23,24);3-7H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27);3-6,8H,7H2,1-2H3,(H,20,21)(H,22,27)(H,23,24,25,26);5-9H,4H2,1-3H3,(H,17,24)(H,18,19)(H,20,21,22,23);9*1H/t18-;19-;;;;;;;;;;;;/m00............/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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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 1946.96 g/mol, XLogP of 17.18, 27 rotatable bonds, 14 hydrogen bond donors, and 27 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;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2S)-N-ethyl-N,2-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;2-methyl-2-[[4-(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 159132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).