N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide

C30H33FN4O4 — CID 129021913

About N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide

N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide (PubChem CID 129021913) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide
• PubChem CID: 129021913
• Molecular Formula: C30H33FN4O4
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide
• SMILES: COCCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cncc(F)c4)cn3)ccc1O2
• InChI: InChI=1S/C30H33FN4O4/c1-38-13-3-2-10-35-11-8-30(9-12-35)16-27(36)25-15-22(5-7-28(25)39-30)26-6-4-23(19-33-26)29(37)34-18-21-14-24(31)20-32-17-21/h4-7,14-15,17,19-20H,2-3,8-13,16,18H2,1H3,(H,34,37)
• InChIKey: CXKANXGHNLLQLG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide (CID 129021913) is N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide is COCCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cncc(F)c4)cn3)ccc1O2.

What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide?

The InChIKey is CXKANXGHNLLQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-38-13-3-2-10-35-11-8-30(9-12-35)16-27(36)25-15-22(5-7-28(25)39-30)26-6-4-23(19-33-26)29(37)34-18-21-14-24(31)20-32-17-21/h4-7,14-15,17,19-20H,2-3,8-13,16,18H2,1H3,(H,34,37).

What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide?

N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-3-pyridinyl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).