6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H38FN5O2 — CID 57394057

About 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 57394057) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 57394057
• Molecular Formula: C30H38FN5O2
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.30
• IUPAC Name: 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
• InChI: InChI=1S/C30H38FN5O2/c1-21-18-28(31)34-23(3)29(21)30(37)33-15-11-22(2)35-16-12-26(13-17-35)36(20-24-6-5-14-32-19-24)25-7-9-27(38-4)10-8-25/h5-10,14,18-19,22,26H,11-13,15-17,20H2,1-4H3,(H,33,37)/t22-/m1/s1
• InChIKey: XFEUIXITSNYRKY-JOCHJYFZSA-N
• XLogP: 4.92
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.92
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-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 57394057) is 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1.

What is the InChIKey of 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is XFEUIXITSNYRKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-21-18-28(31)34-23(3)29(21)30(37)33-15-11-22(2)35-16-12-26(13-17-35)36(20-24-6-5-14-32-19-24)25-7-9-27(38-4)10-8-25/h5-10,14,18-19,22,26H,11-13,15-17,20H2,1-4H3,(H,33,37)/t22-/m1/s1.

What are the key properties of 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(3R)-3-[4-[4-methoxy-N-(pyridin-3-ylmethyl)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 57394057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).