6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

C17H12ClF2N3O2 — CID 162437916

IUPAC6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(F)c(C2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1
InChIInChI=1S/C17H12ClF2N3O2/c1-25-11-5-12(19)16(13(20)6-11)10-4-15(24)23(8-10)17-9(7-21)2-3-14(18)22-17/h2-3,5-6,10H,4,8H2,1H3
InChIKeyZYOUORHBBZXYIQ-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.41
Rot. Bonds3

About 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile

6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 162437916) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID162437916
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC Name6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(F)c(C2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1
InChIInChI=1S/C17H12ClF2N3O2/c1-25-11-5-12(19)16(13(20)6-11)10-4-15(24)23(8-10)17-9(7-21)2-3-14(18)22-17/h2-3,5-6,10H,4,8H2,1H3
InChIKeyZYOUORHBBZXYIQ-UHFFFAOYSA-N
XLogP3.41
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.41
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-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile (CID 162437916) is 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is COc1cc(F)c(C2CC(=O)N(c3nc(Cl)ccc3C#N)C2)c(F)c1.
What is the InChIKey of 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZYOUORHBBZXYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2/c1-25-11-5-12(19)16(13(20)6-11)10-4-15(24)23(8-10)17-9(7-21)2-3-14(18)22-17/h2-3,5-6,10H,4,8H2,1H3.
What are the key properties of 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile?
6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 363.75 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162437916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).