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

C23H16ClF2N9O — CID 73053226

IUPAC4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC(F)(F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3Cc3ccccn3)c12
InChIInChI=1S/C23H16ClF2N9O/c24-15-4-6-35-18(15)22(36)33(10-14-3-1-2-5-28-14)20(32-35)16-7-23(25,26)11-34(16)21-17-13(8-27)9-29-19(17)30-12-31-21/h1-6,9,12,16H,7,10-11H2,(H,29,30,31)/t16-/m0/s1
InChIKeyCVBGVWHUHOBYSC-INIZCTEOSA-N
MW507.89 g/mol
LogP3.32
Rot. Bonds4

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

4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 73053226) has the molecular formula C23H16ClF2N9O and a molecular weight of 507.89 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID73053226
Molecular FormulaC23H16ClF2N9O
Molecular Weight507.89 g/mol
Exact Mass507.11
IUPAC Name4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC(F)(F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3Cc3ccccn3)c12
InChIInChI=1S/C23H16ClF2N9O/c24-15-4-6-35-18(15)22(36)33(10-14-3-1-2-5-28-14)20(32-35)16-7-23(25,26)11-34(16)21-17-13(8-27)9-29-19(17)30-12-31-21/h1-6,9,12,16H,7,10-11H2,(H,29,30,31)/t16-/m0/s1
InChIKeyCVBGVWHUHOBYSC-INIZCTEOSA-N
XLogP3.32
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 73053226) is 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CC(F)(F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3Cc3ccccn3)c12.
What is the InChIKey of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CVBGVWHUHOBYSC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H16ClF2N9O/c24-15-4-6-35-18(15)22(36)33(10-14-3-1-2-5-28-14)20(32-35)16-7-23(25,26)11-34(16)21-17-13(8-27)9-29-19(17)30-12-31-21/h1-6,9,12,16H,7,10-11H2,(H,29,30,31)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 507.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73053226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).