3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile

C17H10FN7O — CID 44621715

IUPAC3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C17H10FN7O/c18-11-5-3-10(4-6-11)15(26)17-21-16(13-2-1-7-25(13)24-17)20-14-8-12(9-19)22-23-14/h1-8H,(H2,20,21,22,23,24)
InChIKeyXBPGZSBSGSMOGH-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.44
Rot. Bonds4

About 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile

3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile (PubChem CID 44621715) has the molecular formula C17H10FN7O and a molecular weight of 347.31 g/mol. Its IUPAC name is 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile
PubChem CID44621715
Molecular FormulaC17H10FN7O
Molecular Weight347.31 g/mol
Exact Mass347.09
IUPAC Name3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C17H10FN7O/c18-11-5-3-10(4-6-11)15(26)17-21-16(13-2-1-7-25(13)24-17)20-14-8-12(9-19)22-23-14/h1-8H,(H2,20,21,22,23,24)
InChIKeyXBPGZSBSGSMOGH-UHFFFAOYSA-N
XLogP2.44
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile (CID 44621715) is 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile is N#Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The InChIKey is XBPGZSBSGSMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN7O/c18-11-5-3-10(4-6-11)15(26)17-21-16(13-2-1-7-25(13)24-17)20-14-8-12(9-19)22-23-14/h1-8H,(H2,20,21,22,23,24).
What are the key properties of 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile has a molecular weight of 347.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 44621715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).