2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile

C27H20ClN3O2 — CID 155803732

IUPAC2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1
InChIInChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
InChIKeyUIXRRGFIAVPQEF-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.88
Rot. Bonds6

About 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile

2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (PubChem CID 155803732) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
PubChem CID155803732
Molecular FormulaC27H20ClN3O2
Molecular Weight453.93 g/mol
Exact Mass453.12
IUPAC Name2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1
InChIInChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
InChIKeyUIXRRGFIAVPQEF-UHFFFAOYSA-N
XLogP5.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile (CID 155803732) is 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1.
What is the InChIKey of 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
The InChIKey is UIXRRGFIAVPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2.
What are the key properties of 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile?
2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile has a molecular weight of 453.93 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 155803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).