N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide

C26H35ClFN5O2 — CID 123580925

About N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide

N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide (PubChem CID 123580925) has the molecular formula C26H35ClFN5O2 and a molecular weight of 504.05 g/mol. Its IUPAC name is N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
• PubChem CID: 123580925
• Molecular Formula: C26H35ClFN5O2
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
• SMILES: CCc1c(-c2cc(NC(=O)C3CCC(CC)NC3)ncc2Cl)cnc(F)c1NCC1CCOCC1
• InChI: InChI=1S/C26H35ClFN5O2/c1-3-18-6-5-17(13-29-18)26(34)33-23-11-20(22(27)15-30-23)21-14-32-25(28)24(19(21)4-2)31-12-16-7-9-35-10-8-16/h11,14-18,29,31H,3-10,12-13H2,1-2H3,(H,30,33,34)
• InChIKey: QHMIUDFJQGFSQM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide?

The IUPAC name of N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide (CID 123580925) is N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide?

The canonical SMILES for N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide is CCc1c(-c2cc(NC(=O)C3CCC(CC)NC3)ncc2Cl)cnc(F)c1NCC1CCOCC1.

What is the InChIKey of N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide?

The InChIKey is QHMIUDFJQGFSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN5O2/c1-3-18-6-5-17(13-29-18)26(34)33-23-11-20(22(27)15-30-23)21-14-32-25(28)24(19(21)4-2)31-12-16-7-9-35-10-8-16/h11,14-18,29,31H,3-10,12-13H2,1-2H3,(H,30,33,34).

What are the key properties of N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide?

N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide has a molecular weight of 504.05 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 123580925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).