2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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

C63H67Cl3F9N21O5 — CID 159203371

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 159203371) has the molecular formula C63H67Cl3F9N21O5 and a molecular weight of 1475.71 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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: 159203371
• Molecular Formula: C63H67Cl3F9N21O5
• Molecular Weight: 1475.71 g/mol
• Exact Mass: 1473.46
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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: CCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.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.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H17ClF3N7O.C21H21ClF3N7O2.C20H19ClF3N7O2.5H2/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;1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17;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;;;;;/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33);6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33);5*1H/t17-;15-;14-;;;;;/m011...../s1
• InChIKey: KPOONXKCXHGCEG-VEZIWULZSA-N
• XLogP: 11.57
• TPSA: 351.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1475.71
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 159203371) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 CCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.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.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 KPOONXKCXHGCEG-VEZIWULZSA-N. The full InChI is InChI=1S/C22H17ClF3N7O.C21H21ClF3N7O2.C20H19ClF3N7O2.5H2/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;1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17;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;;;;;/h1-2,4-5,8-10,17H,3,6,11H2,(H,28,29)(H,30,34)(H,31,32,33);6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33);5*1H/t17-;15-;14-;;;;;/m011...../s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 1475.71 g/mol, XLogP of 11.57, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;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 159203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).