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

C19H19ClF3N7O2 — CID 59422273

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

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 (PubChem CID 59422273) has the molecular formula C19H19ClF3N7O2 and a molecular weight of 469.86 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.

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
• PubChem CID: 59422273
• Molecular Formula: C19H19ClF3N7O2
• Molecular Weight: 469.86 g/mol
• Exact Mass: 469.12
• 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
• SMILES: CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C19H19ClF3N7O2/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/h5-8H,3-4H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)(H,28,29,30)
• InChIKey: FPVDAHVGNFPLHB-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.86
LogP ≤ 5	3.03
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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide (CID 59422273) 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.

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?

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 is CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(N)=O)C(=O)NCCC(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?

The InChIKey is FPVDAHVGNFPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2/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/h5-8H,3-4H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)(H,28,29,30).

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?

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 has a molecular weight of 469.86 g/mol, XLogP of 3.03, 7 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-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59422273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).