2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide

C18H17ClF3N7O2 — CID 70820918

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 70820918) has the molecular formula C18H17ClF3N7O2 and a molecular weight of 455.83 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 70820918
• Molecular Formula: C18H17ClF3N7O2
• Molecular Weight: 455.83 g/mol
• Exact Mass: 455.11
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C18H17ClF3N7O2/c1-17(2,16(31)27-7-18(20,21)22)29-15-11(12(23)30)6-26-14(28-15)10-5-25-13-9(10)3-8(19)4-24-13/h3-6H,7H2,1-2H3,(H2,23,30)(H,24,25)(H,27,31)(H,26,28,29)
• InChIKey: QWAAPZGKDNRGGG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.83
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide (CID 70820918) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)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-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is QWAAPZGKDNRGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N7O2/c1-17(2,16(31)27-7-18(20,21)22)29-15-11(12(23)30)6-26-14(28-15)10-5-25-13-9(10)3-8(19)4-24-13/h3-6H,7H2,1-2H3,(H2,23,30)(H,24,25)(H,27,31)(H,26,28,29).

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 455.83 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 70820918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).