N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

C18H21ClN4O — CID 129474225

IUPACN-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(c1ccc(Cl)cn1)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C18H21ClN4O/c19-14-6-7-17(22-12-14)18(24)23(13-15-4-1-2-10-21-15)16-5-3-9-20-11-8-16/h1-2,4,6-7,10,12,16,20H,3,5,8-9,11,13H2/t16-/m0/s1
InChIKeyCSUSKZHVVFWPTH-INIZCTEOSA-N
MW344.85 g/mol
LogP2.91
Rot. Bonds4

About N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 129474225) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
PubChem CID129474225
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC NameN-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(c1ccc(Cl)cn1)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C18H21ClN4O/c19-14-6-7-17(22-12-14)18(24)23(13-15-4-1-2-10-21-15)16-5-3-9-20-11-8-16/h1-2,4,6-7,10,12,16,20H,3,5,8-9,11,13H2/t16-/m0/s1
InChIKeyCSUSKZHVVFWPTH-INIZCTEOSA-N
XLogP2.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide 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 N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide (CID 129474225) is N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide is O=C(c1ccc(Cl)cn1)N(Cc1ccccn1)[C@H]1CCCNCC1.
What is the InChIKey of N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is CSUSKZHVVFWPTH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-14-6-7-17(22-12-14)18(24)23(13-15-4-1-2-10-21-15)16-5-3-9-20-11-8-16/h1-2,4,6-7,10,12,16,20H,3,5,8-9,11,13H2/t16-/m0/s1.
What are the key properties of N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 344.85 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-azepan-4-yl]-5-chloro-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129474225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).