2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile

C32H27ClN6 — CID 11180107

IUPAC2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(c4cc(-c5ccncc5)n[nH]4)CC3)cc2)nc1Cl
InChIInChI=1S/C32H27ClN6/c33-32-27(20-34)18-28(23-4-2-1-3-5-23)31(36-32)26-8-6-22(7-9-26)21-39-16-12-25(13-17-39)30-19-29(37-38-30)24-10-14-35-15-11-24/h1-11,14-15,18-19,25H,12-13,16-17,21H2,(H,37,38)
InChIKeyRZKSWUIEXWPTDG-UHFFFAOYSA-N
MW531.06 g/mol
LogP7.11
Rot. Bonds6

About 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile

2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile (PubChem CID 11180107) has the molecular formula C32H27ClN6 and a molecular weight of 531.06 g/mol. Its IUPAC name is 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile
PubChem CID11180107
Molecular FormulaC32H27ClN6
Molecular Weight531.06 g/mol
Exact Mass530.20
IUPAC Name2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(c4cc(-c5ccncc5)n[nH]4)CC3)cc2)nc1Cl
InChIInChI=1S/C32H27ClN6/c33-32-27(20-34)18-28(23-4-2-1-3-5-23)31(36-32)26-8-6-22(7-9-26)21-39-16-12-25(13-17-39)30-19-29(37-38-30)24-10-14-35-15-11-24/h1-11,14-15,18-19,25H,12-13,16-17,21H2,(H,37,38)
InChIKeyRZKSWUIEXWPTDG-UHFFFAOYSA-N
XLogP7.11
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile (CID 11180107) is 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(c4cc(-c5ccncc5)n[nH]4)CC3)cc2)nc1Cl.
What is the InChIKey of 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is RZKSWUIEXWPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6/c33-32-27(20-34)18-28(23-4-2-1-3-5-23)31(36-32)26-8-6-22(7-9-26)21-39-16-12-25(13-17-39)30-19-29(37-38-30)24-10-14-35-15-11-24/h1-11,14-15,18-19,25H,12-13,16-17,21H2,(H,37,38).
What are the key properties of 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile?
2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 531.06 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 11180107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).