6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile

C15H13ClF2N4 — CID 137391908

IUPAC6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(Cl)n1
InChIInChI=1S/C15H13ClF2N4/c16-15-12(2-1-11(5-19)21-15)10-6-20-22(8-10)7-9-3-13(17)14(18)4-9/h1-2,6,8-9,13-14H,3-4,7H2/t13-,14-/m1/s1
InChIKeyZNEIVCONDGNISE-ZIAGYGMSSA-N
MW322.75 g/mol
LogP3.56
Rot. Bonds3

About 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile

6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile (PubChem CID 137391908) has the molecular formula C15H13ClF2N4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile
PubChem CID137391908
Molecular FormulaC15H13ClF2N4
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(Cl)n1
InChIInChI=1S/C15H13ClF2N4/c16-15-12(2-1-11(5-19)21-15)10-6-20-22(8-10)7-9-3-13(17)14(18)4-9/h1-2,6,8-9,13-14H,3-4,7H2/t13-,14-/m1/s1
InChIKeyZNEIVCONDGNISE-ZIAGYGMSSA-N
XLogP3.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

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-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile (CID 137391908) is 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(Cl)n1.
What is the InChIKey of 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is ZNEIVCONDGNISE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H13ClF2N4/c16-15-12(2-1-11(5-19)21-15)10-6-20-22(8-10)7-9-3-13(17)14(18)4-9/h1-2,6,8-9,13-14H,3-4,7H2/t13-,14-/m1/s1.
What are the key properties of 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 322.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 137391908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).