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

C23H17ClFN9O — CID 73053224

IUPAC4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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)n3Cc3ccccn3)c12
InChIInChI=1S/C23H17ClFN9O/c24-16-4-6-34-19(16)23(35)33(11-15-3-1-2-5-27-15)21(31-34)17-7-14(25)10-32(17)22-18-13(8-26)9-28-20(18)29-12-30-22/h1-6,9,12,14,17H,7,10-11H2,(H,28,29,30)/t14-,17-/m0/s1
InChIKeyVQYRBGXMCJZNIW-YOEHRIQHSA-N
MW489.90 g/mol
LogP3.03
Rot. Bonds4

About 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 73053224) has the molecular formula C23H17ClFN9O and a molecular weight of 489.90 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID73053224
Molecular FormulaC23H17ClFN9O
Molecular Weight489.90 g/mol
Exact Mass489.12
IUPAC Name4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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)n3Cc3ccccn3)c12
InChIInChI=1S/C23H17ClFN9O/c24-16-4-6-34-19(16)23(35)33(11-15-3-1-2-5-27-15)21(31-34)17-7-14(25)10-32(17)22-18-13(8-26)9-28-20(18)29-12-30-22/h1-6,9,12,14,17H,7,10-11H2,(H,28,29,30)/t14-,17-/m0/s1
InChIKeyVQYRBGXMCJZNIW-YOEHRIQHSA-N
XLogP3.03
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-chloro-2-[(2S,4S)-4-fluoro-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949203
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051812
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
5-methyl-3-phenyl-2-[(1S)-1-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776931
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064299
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118445922
4-[(2S,4S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118445978
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674939
4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 72949025
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051332
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 73053224) is 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[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)n3Cc3ccccn3)c12.
What is the InChIKey of 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VQYRBGXMCJZNIW-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H17ClFN9O/c24-16-4-6-34-19(16)23(35)33(11-15-3-1-2-5-27-15)21(31-34)17-7-14(25)10-32(17)22-18-13(8-26)9-28-20(18)29-12-30-22/h1-6,9,12,14,17H,7,10-11H2,(H,28,29,30)/t14-,17-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[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-ylmethyl)pyrrolo[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 489.90 g/mol, XLogP of 3.03, 4 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-ylmethyl)pyrrolo[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 73053224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).