5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H17ClF2N8O — CID 118478022

IUPAC5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1Cc1ccccn1
InChIInChI=1S/C22H17ClF2N8O/c23-15-5-8-33-17(15)21(34)31(10-13-3-1-2-6-26-13)20(30-33)16-9-22(24,25)11-32(16)19-14-4-7-27-18(14)28-12-29-19/h1-8,12,16H,9-11H2,(H,27,28,29)/t16-/m0/s1
InChIKeyUTUMCRKLPBCBMD-INIZCTEOSA-N
MW482.88 g/mol
LogP3.45
Rot. Bonds4

About 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118478022) has the molecular formula C22H17ClF2N8O and a molecular weight of 482.88 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118478022
Molecular FormulaC22H17ClF2N8O
Molecular Weight482.88 g/mol
Exact Mass482.12
IUPAC Name5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1Cc1ccccn1
InChIInChI=1S/C22H17ClF2N8O/c23-15-5-8-33-17(15)21(34)31(10-13-3-1-2-6-26-13)20(30-33)16-9-22(24,25)11-32(16)19-14-4-7-27-18(14)28-12-29-19/h1-8,12,16H,9-11H2,(H,27,28,29)/t16-/m0/s1
InChIKeyUTUMCRKLPBCBMD-INIZCTEOSA-N
XLogP3.45
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one 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 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118478022) is 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1Cc1ccccn1.
What is the InChIKey of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UTUMCRKLPBCBMD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF2N8O/c23-15-5-8-33-17(15)21(34)31(10-13-3-1-2-6-26-13)20(30-33)16-9-22(24,25)11-32(16)19-14-4-7-27-18(14)28-12-29-19/h1-8,12,16H,9-11H2,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 482.88 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118478022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).