N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide

C16H16ClN3O — CID 772861

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C16H16ClN3O/c17-14-10-13(5-6-15(14)20-8-1-2-9-20)19-16(21)12-4-3-7-18-11-12/h3-7,10-11H,1-2,8-9H2,(H,19,21)
InChIKeyWHPVSPHJZFJDTM-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.59
Rot. Bonds3

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide (PubChem CID 772861) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
PubChem CID772861
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C16H16ClN3O/c17-14-10-13(5-6-15(14)20-8-1-2-9-20)19-16(21)12-4-3-7-18-11-12/h3-7,10-11H,1-2,8-9H2,(H,19,21)
InChIKeyWHPVSPHJZFJDTM-UHFFFAOYSA-N
XLogP3.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide (CID 772861) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide is O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide?
The InChIKey is WHPVSPHJZFJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-10-13(5-6-15(14)20-8-1-2-9-20)19-16(21)12-4-3-7-18-11-12/h3-7,10-11H,1-2,8-9H2,(H,19,21).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide has a molecular weight of 301.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 772861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).