(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C60H62Cl3F10N21O4 — CID 160557716

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 160557716) has the molecular formula C60H62Cl3F10N21O4 and a molecular weight of 1437.64 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• PubChem CID: 160557716
• Molecular Formula: C60H62Cl3F10N21O4
• Molecular Weight: 1437.64 g/mol
• Exact Mass: 1435.42
• IUPAC Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• SMILES: CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H17ClF3N7O.C20H19ClF3N7O2.C18H14ClF4N7O.6H2/c23-12-8-14-15(10-29-18(14)28-9-12)20-31-16-5-2-1-4-13(16)19(33-20)32-17(6-3-7-27)21(34)30-11-22(24,25)26;1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16;19-9-4-10-11(6-26-14(10)25-5-9)15-27-7-12(20)16(30-15)29-13(2-1-3-24)17(31)28-8-18(21,22)23;;;;;;/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33);4-7,13H,1-2,8H2,(H,25,26)(H,28,31)(H,27,29,30);6*1H/t17-;14-;13-;;;;;;/m010....../s1
• InChIKey: QYXDKRWFXKWLLI-JQKDQAFNSA-N
• XLogP: 12.32
• TPSA: 354.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.64
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 160557716) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;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]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[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]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The InChIKey is QYXDKRWFXKWLLI-JQKDQAFNSA-N. The full InChI is InChI=1S/C22H17ClF3N7O.C20H19ClF3N7O2.C18H14ClF4N7O.6H2/c23-12-8-14-15(10-29-18(14)28-9-12)20-31-16-5-2-1-4-13(16)19(33-20)32-17(6-3-7-27)21(34)30-11-22(24,25)26;1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16;19-9-4-10-11(6-26-14(10)25-5-9)15-27-7-12(20)16(30-15)29-13(2-1-3-24)17(31)28-8-18(21,22)23;;;;;;/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33);4-7,13H,1-2,8H2,(H,25,26)(H,28,31)(H,27,29,30);6*1H/t17-;14-;13-;;;;;;/m010....../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]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 1437.64 g/mol, XLogP of 12.32, 19 rotatable bonds, 9 hydrogen bond donors, and 18 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]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 160557716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).