4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H15ClFN9O — CID 123538204

About 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 123538204) has the molecular formula C22H15ClFN9O and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 123538204
• Molecular Formula: C22H15ClFN9O
• Molecular Weight: 475.88 g/mol
• Exact Mass: 475.11
• IUPAC Name: 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c[nH]c2ncnc(N3CC(F)CC3c3nn4ccc(Cl)c4c(=O)n3-c3ccccn3)c12
• InChI: InChI=1S/C22H15ClFN9O/c23-14-4-6-32-18(14)22(34)33(16-3-1-2-5-26-16)20(30-32)15-7-13(24)10-31(15)21-17-12(8-25)9-27-19(17)28-11-29-21/h1-6,9,11,13,15H,7,10H2,(H,27,28,29)
• InChIKey: WPEIFEQTKQDAHY-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 120.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.88
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 123538204) is 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CC(F)CC3c3nn4ccc(Cl)c4c(=O)n3-c3ccccn3)c12.

What is the InChIKey of 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is WPEIFEQTKQDAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN9O/c23-14-4-6-32-18(14)22(34)33(16-3-1-2-5-26-16)20(30-32)15-7-13(24)10-31(15)21-17-12(8-25)9-27-19(17)28-11-29-21/h1-6,9,11,13,15H,7,10H2,(H,27,28,29).

What are the key properties of 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 475.88 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123538204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).