5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile

C15H13ClF2N4 — CID 166306917

IUPAC5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile
SMILESCn1c(N2CCCC2c2cc(F)ccc2F)nc(Cl)c1C#N
InChIInChI=1S/C15H13ClF2N4/c1-21-13(8-19)14(16)20-15(21)22-6-2-3-12(22)10-7-9(17)4-5-11(10)18/h4-5,7,12H,2-3,6H2,1H3
InChIKeyDRZWRFJOJFLYFK-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.56
Rot. Bonds2

About 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile

5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile (PubChem CID 166306917) has the molecular formula C15H13ClF2N4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile
PubChem CID166306917
Molecular FormulaC15H13ClF2N4
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile
SMILESCn1c(N2CCCC2c2cc(F)ccc2F)nc(Cl)c1C#N
InChIInChI=1S/C15H13ClF2N4/c1-21-13(8-19)14(16)20-15(21)22-6-2-3-12(22)10-7-9(17)4-5-11(10)18/h4-5,7,12H,2-3,6H2,1H3
InChIKeyDRZWRFJOJFLYFK-UHFFFAOYSA-N
XLogP3.56
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile?
The IUPAC name of 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile (CID 166306917) is 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile?
The canonical SMILES for 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile is Cn1c(N2CCCC2c2cc(F)ccc2F)nc(Cl)c1C#N.
What is the InChIKey of 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile?
The InChIKey is DRZWRFJOJFLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4/c1-21-13(8-19)14(16)20-15(21)22-6-2-3-12(22)10-7-9(17)4-5-11(10)18/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile?
5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile has a molecular weight of 322.75 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-methylimidazole-4-carbonitrile is sourced from PubChem (CID 166306917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).