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

C27H21FN4O2 — CID 146012464

IUPAC5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(CO)c3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C27H21FN4O2/c28-22-5-4-20(21(13-22)14-29)15-32-23-8-11-31-27(34)25(23)24(19-3-1-2-17(12-19)16-33)26(32)18-6-9-30-10-7-18/h1-7,9-10,12-13,33H,8,11,15-16H2,(H,31,34)
InChIKeyNLSSIUIRQMHKJI-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.05
Rot. Bonds5

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

5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012464) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID146012464
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(CO)c3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C27H21FN4O2/c28-22-5-4-20(21(13-22)14-29)15-32-23-8-11-31-27(34)25(23)24(19-3-1-2-17(12-19)16-33)26(32)18-6-9-30-10-7-18/h1-7,9-10,12-13,33H,8,11,15-16H2,(H,31,34)
InChIKeyNLSSIUIRQMHKJI-UHFFFAOYSA-N
XLogP4.05
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012464) is 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-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-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3cccc(CO)c3)c1-c1ccncc1)C(=O)NCC2.
What is the InChIKey of 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is NLSSIUIRQMHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-22-5-4-20(21(13-22)14-29)15-32-23-8-11-31-27(34)25(23)24(19-3-1-2-17(12-19)16-33)26(32)18-6-9-30-10-7-18/h1-7,9-10,12-13,33H,8,11,15-16H2,(H,31,34).
What are the key properties of 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 452.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-[3-(hydroxymethyl)phenyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).