5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

C32H23FN4O — CID 146012450

IUPAC5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(-c4ccccc4)c3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C32H23FN4O/c33-27-10-9-25(26(18-27)19-34)20-37-28-13-16-36-32(38)30(28)29(31(37)22-11-14-35-15-12-22)24-8-4-7-23(17-24)21-5-2-1-3-6-21/h1-12,14-15,17-18H,13,16,20H2,(H,36,38)
InChIKeyVPYPGYSZDUPOFR-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.23
Rot. Bonds5

About 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012450) has the molecular formula C32H23FN4O and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID146012450
Molecular FormulaC32H23FN4O
Molecular Weight498.56 g/mol
Exact Mass498.19
IUPAC Name5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(-c4ccccc4)c3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C32H23FN4O/c33-27-10-9-25(26(18-27)19-34)20-37-28-13-16-36-32(38)30(28)29(31(37)22-11-14-35-15-12-22)24-8-4-7-23(17-24)21-5-2-1-3-6-21/h1-12,14-15,17-18H,13,16,20H2,(H,36,38)
InChIKeyVPYPGYSZDUPOFR-UHFFFAOYSA-N
XLogP6.23
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012450) is 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(-c4ccccc4)c3)c1-c1ccncc1)C(=O)NCC2.
What is the InChIKey of 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is VPYPGYSZDUPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O/c33-27-10-9-25(26(18-27)19-34)20-37-28-13-16-36-32(38)30(28)29(31(37)22-11-14-35-15-12-22)24-8-4-7-23(17-24)21-5-2-1-3-6-21/h1-12,14-15,17-18H,13,16,20H2,(H,36,38).
What are the key properties of 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 498.56 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-oxo-3-(3-phenylphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).