6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

C18H15ClFN3O2 — CID 170366192

IUPAC6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C)c([C@H]2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1
InChIInChI=1S/C18H15ClFN3O2/c1-10-5-13(25-2)7-14(20)17(10)12-6-16(24)23(9-12)18-11(8-21)3-4-15(19)22-18/h3-5,7,12H,6,9H2,1-2H3/t12-/m0/s1
InChIKeyHKMTWZIOAFDXOT-LBPRGKRZSA-N
MW359.79 g/mol
LogP3.58
Rot. Bonds3

About 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170366192) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID170366192
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C)c([C@H]2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1
InChIInChI=1S/C18H15ClFN3O2/c1-10-5-13(25-2)7-14(20)17(10)12-6-16(24)23(9-12)18-11(8-21)3-4-15(19)22-18/h3-5,7,12H,6,9H2,1-2H3/t12-/m0/s1
InChIKeyHKMTWZIOAFDXOT-LBPRGKRZSA-N
XLogP3.58
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (CID 170366192) is 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is COc1cc(C)c([C@H]2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1.
What is the InChIKey of 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HKMTWZIOAFDXOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-10-5-13(25-2)7-14(20)17(10)12-6-16(24)23(9-12)18-11(8-21)3-4-15(19)22-18/h3-5,7,12H,6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 359.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170366192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).