2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen

C57H77Cl3F3N19O4 — CID 161049990

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 161049990) has the molecular formula C57H77Cl3F3N19O4 and a molecular weight of 1255.72 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 161049990
• Molecular Formula: C57H77Cl3F3N19O4
• Molecular Weight: 1255.72 g/mol
• Exact Mass: 1253.54
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: C#CCNC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C.C#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)C(=O)NCCC(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/C19H19ClF3N7O2.C19H17ClN6O.C19H19ClN6O.11H2/c1-18(2,17(32)25-4-3-19(21,22)23)30-16-12(13(24)31)8-28-15(29-16)11-7-27-14-10(11)5-9(20)6-26-14;1-2-6-22-19(27)15-4-3-8-26(15)16-5-7-21-18(25-16)14-11-24-17-13(14)9-12(20)10-23-17;1-4-6-22-19(27)16(11(2)3)25-15-5-7-21-18(26-15)14-10-24-17-13(14)8-12(20)9-23-17;;;;;;;;;;;/h5-8H,3-4H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)(H,28,29,30);1,5,7,9-11,15H,3-4,6,8H2,(H,22,27)(H,23,24);1,5,7-11,16H,6H2,2-3H3,(H,22,27)(H,23,24)(H,21,25,26);11*1H/t;15-;16-;;;;;;;;;;;/m.11.........../s1
• InChIKey: UBZXKUGCYQMMOG-ZDPWMYONSA-N
• XLogP: 10.99
• TPSA: 321.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.72
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen (CID 161049990) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen is C#CCNC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C.C#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)C(=O)NCCC(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 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is UBZXKUGCYQMMOG-ZDPWMYONSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2.C19H17ClN6O.C19H19ClN6O.11H2/c1-18(2,17(32)25-4-3-19(21,22)23)30-16-12(13(24)31)8-28-15(29-16)11-7-27-14-10(11)5-9(20)6-26-14;1-2-6-22-19(27)15-4-3-8-26(15)16-5-7-21-18(25-16)14-11-24-17-13(14)9-12(20)10-23-17;1-4-6-22-19(27)16(11(2)3)25-15-5-7-21-18(26-15)14-10-24-17-13(14)8-12(20)9-23-17;;;;;;;;;;;/h5-8H,3-4H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)(H,28,29,30);1,5,7,9-11,15H,3-4,6,8H2,(H,22,27)(H,23,24);1,5,7-11,16H,6H2,2-3H3,(H,22,27)(H,23,24)(H,21,25,26);11*1H/t;15-;16-;;;;;;;;;;;/m.11.........../s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1255.72 g/mol, XLogP of 10.99, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161049990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).