4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane

C22H17FN8OS — CID 161267103

IUPAC4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12.S
InChIInChI=1S/C22H15FN8O.H2S/c23-15-6-9-30-18(15)22(32)31(14-4-2-1-3-5-14)20(28-30)16-7-8-29(16)21-17-13(10-24)11-25-19(17)26-12-27-21;/h1-6,9,11-12,16H,7-8H2,(H,25,26,27);1H2/t16-;/m0./s1
InChIKeyVDIFSYHSGAYXFE-NTISSMGPSA-N
MW460.50 g/mol
LogP2.83
Rot. Bonds3

About 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane

4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane (PubChem CID 161267103) has the molecular formula C22H17FN8OS and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane.

Molecular Properties

Compound Name4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
PubChem CID161267103
Molecular FormulaC22H17FN8OS
Molecular Weight460.50 g/mol
Exact Mass460.12
IUPAC Name4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12.S
InChIInChI=1S/C22H15FN8O.H2S/c23-15-6-9-30-18(15)22(32)31(14-4-2-1-3-5-14)20(28-30)16-7-8-29(16)21-17-13(10-24)11-25-19(17)26-12-27-21;/h1-6,9,11-12,16H,7-8H2,(H,25,26,27);1H2/t16-;/m0./s1
InChIKeyVDIFSYHSGAYXFE-NTISSMGPSA-N
XLogP2.83
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The IUPAC name of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane (CID 161267103) is 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane.
What is the SMILES notation for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The canonical SMILES for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane is N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12.S.
What is the InChIKey of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
The InChIKey is VDIFSYHSGAYXFE-NTISSMGPSA-N. The full InChI is InChI=1S/C22H15FN8O.H2S/c23-15-6-9-30-18(15)22(32)31(14-4-2-1-3-5-14)20(28-30)16-7-8-29(16)21-17-13(10-24)11-25-19(17)26-12-27-21;/h1-6,9,11-12,16H,7-8H2,(H,25,26,27);1H2/t16-;/m0./s1.
What are the key properties of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane?
4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane has a molecular weight of 460.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 161267103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).