6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H37ClFN5O2 — CID 75037830

About 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 75037830) has the molecular formula C30H37ClFN5O2 and a molecular weight of 554.11 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 75037830
• Molecular Formula: C30H37ClFN5O2
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.26
• IUPAC Name: 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: COc1ccc(N(Cc2cccc(F)n2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
• InChI: InChI=1S/C30H37ClFN5O2/c1-20-18-27(31)34-22(3)29(20)30(38)33-15-12-21(2)36-16-13-25(14-17-36)37(19-23-6-5-7-28(32)35-23)24-8-10-26(39-4)11-9-24/h5-11,18,21,25H,12-17,19H2,1-4H3,(H,33,38)
• InChIKey: WSFCWAINCMMHEP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 75037830) is 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cccc(F)n2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.

What is the InChIKey of 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is WSFCWAINCMMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O2/c1-20-18-27(31)34-22(3)29(20)30(38)33-15-12-21(2)36-16-13-25(14-17-36)37(19-23-6-5-7-28(32)35-23)24-8-10-26(39-4)11-9-24/h5-11,18,21,25H,12-17,19H2,1-4H3,(H,33,38).

What are the key properties of 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 75037830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).