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

C27H18F4N4O — CID 121417656

IUPAC5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(C(F)(F)F)cc3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C27H18F4N4O/c28-21-6-3-18(19(13-21)14-32)15-35-22-9-12-34-26(36)24(22)23(25(35)17-7-10-33-11-8-17)16-1-4-20(5-2-16)27(29,30)31/h1-8,10-11,13H,9,12,15H2,(H,34,36)
InChIKeyUBSYWMJWIAXXNK-UHFFFAOYSA-N
MW490.46 g/mol
LogP5.58
Rot. Bonds4

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

5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 121417656) has the molecular formula C27H18F4N4O and a molecular weight of 490.46 g/mol. Its IUPAC name is 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID121417656
Molecular FormulaC27H18F4N4O
Molecular Weight490.46 g/mol
Exact Mass490.14
IUPAC Name5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(C(F)(F)F)cc3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C27H18F4N4O/c28-21-6-3-18(19(13-21)14-32)15-35-22-9-12-34-26(36)24(22)23(25(35)17-7-10-33-11-8-17)16-1-4-20(5-2-16)27(29,30)31/h1-8,10-11,13H,9,12,15H2,(H,34,36)
InChIKeyUBSYWMJWIAXXNK-UHFFFAOYSA-N
XLogP5.58
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 55.58
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-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 121417656) is 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(C(F)(F)F)cc3)c1-c1ccncc1)C(=O)NCC2.
What is the InChIKey of 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is UBSYWMJWIAXXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O/c28-21-6-3-18(19(13-21)14-32)15-35-22-9-12-34-26(36)24(22)23(25(35)17-7-10-33-11-8-17)16-1-4-20(5-2-16)27(29,30)31/h1-8,10-11,13H,9,12,15H2,(H,34,36).
What are the key properties of 5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[4-oxo-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 490.46 g/mol, XLogP of 5.58, 4 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-2-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 121417656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).