4-[(2S,4S)-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 118446080

IUPAC4-[(2S,4S)-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
SMILESN#Cc1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccn3)c12
InChIInChI=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)/t13-,15-/m0/s1
InChIKeyWPEIFEQTKQDAHY-ZFWWWQNUSA-N
MW475.88 g/mol
LogP2.97
Rot. Bonds3

About 4-[(2S,4S)-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-[(2S,4S)-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 118446080) has the molecular formula C22H15ClFN9O and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-[(2S,4S)-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 Name4-[(2S,4S)-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 CID118446080
Molecular FormulaC22H15ClFN9O
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name4-[(2S,4S)-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
SMILESN#Cc1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccn3)c12
InChIInChI=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)/t13-,15-/m0/s1
InChIKeyWPEIFEQTKQDAHY-ZFWWWQNUSA-N
XLogP2.97
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(2S,4S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-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-[(2S,4S)-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 118446080) is 4-[(2S,4S)-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-[(2S,4S)-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-[(2S,4S)-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(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccn3)c12.
What is the InChIKey of 4-[(2S,4S)-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-ZFWWWQNUSA-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)/t13-,15-/m0/s1.
What are the key properties of 4-[(2S,4S)-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-[(2S,4S)-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-[(2S,4S)-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 118446080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).