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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C₇₅H₇₁Cl₃F₆N₂₆O₅ — CID 158314785

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 158314785) has the molecular formula C₇₅H₇₁Cl₃F₆N₂₆O₅ and a molecular weight of 1636.92 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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 158314785
• Molecular Formula: C₇₅H₇₁Cl₃F₆N₂₆O₅
• Molecular Weight: 1636.92 g/mol
• Exact Mass: 1634.51
• 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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• 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.CC(C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C19H19ClF3N7O2.C19H17ClN6O.C19H19ClN6O.C18H16F3N7O/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;1-17(2,16(29)26-9-18(19,20)21)28-13-10(6-22)7-24-15(27-13)12-8-25-14-11(12)4-3-5-23-14/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);3-5,7-8H,9H2,1-2H3,(H,23,25)(H,26,29)(H,24,27,28)/t;15-;16-;/m.11./s1
• InChIKey: GOCYQXVJZSZANU-OYXPBOLWSA-N
• XLogP: 11.04
• TPSA: 440.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.92
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 158314785) 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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide 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.CC(C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1C#N)C(=O)NCC(F)(F)F.

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is GOCYQXVJZSZANU-OYXPBOLWSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2.C19H17ClN6O.C19H19ClN6O.C18H16F3N7O/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;1-17(2,16(29)26-9-18(19,20)21)28-13-10(6-22)7-24-15(27-13)12-8-25-14-11(12)4-3-5-23-14/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);3-5,7-8H,9H2,1-2H3,(H,23,25)(H,26,29)(H,24,27,28)/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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1636.92 g/mol, XLogP of 11.04, 22 rotatable bonds, 12 hydrogen bond donors, and 22 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;2-[[5-cyano-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 158314785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158314785 — identifiers, structure, computed properties (public domain)

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