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

C20H14BrFN4O — CID 121417637

IUPAC2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(Br)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C20H14BrFN4O/c21-18-17-16(5-8-25-20(17)27)26(19(18)12-3-6-24-7-4-12)11-13-1-2-15(22)9-14(13)10-23/h1-4,6-7,9H,5,8,11H2,(H,25,27)
InChIKeyLMLJQRFAEBPYLG-UHFFFAOYSA-N
MW425.26 g/mol
LogP3.66
Rot. Bonds3

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

2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 121417637) has the molecular formula C20H14BrFN4O and a molecular weight of 425.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID121417637
Molecular FormulaC20H14BrFN4O
Molecular Weight425.26 g/mol
Exact Mass424.03
IUPAC Name2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(Br)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C20H14BrFN4O/c21-18-17-16(5-8-25-20(17)27)26(19(18)12-3-6-24-7-4-12)11-13-1-2-15(22)9-14(13)10-23/h1-4,6-7,9H,5,8,11H2,(H,25,27)
InChIKeyLMLJQRFAEBPYLG-UHFFFAOYSA-N
XLogP3.66
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012451
5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012453
5-fluoro-2-[[3-(1-methylindol-5-yl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012448
5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012348
5-fluoro-2-[[3-(4-fluorophenyl)-2-(1H-indol-5-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
CID 146012350
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 146012376
3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 146012398
5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile
CID 138471993
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile
CID 167753234
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile (CID 121417637) is 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(Br)c1-c1ccncc1)C(=O)NCC2.
What is the InChIKey of 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is LMLJQRFAEBPYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O/c21-18-17-16(5-8-25-20(17)27)26(19(18)12-3-6-24-7-4-12)11-13-1-2-15(22)9-14(13)10-23/h1-4,6-7,9H,5,8,11H2,(H,25,27).
What are the key properties of 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile?
2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 425.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 121417637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).