N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide

C30H35FN4O4 — CID 11952692

About N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide

N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide (PubChem CID 11952692) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• PubChem CID: 11952692
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• SMILES: O=C(COCc1ccc(F)cc1)NCCCCOc1cccc(CN2CCC(NC(=O)c3ccncc3)C2)c1
• InChI: InChI=1S/C30H35FN4O4/c31-26-8-6-23(7-9-26)21-38-22-29(36)33-13-1-2-17-39-28-5-3-4-24(18-28)19-35-16-12-27(20-35)34-30(37)25-10-14-32-15-11-25/h3-11,14-15,18,27H,1-2,12-13,16-17,19-22H2,(H,33,36)(H,34,37)
• InChIKey: MTRPDXRZVRMNAL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The IUPAC name of N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide (CID 11952692) is N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide is O=C(COCc1ccc(F)cc1)NCCCCOc1cccc(CN2CCC(NC(=O)c3ccncc3)C2)c1.

What is the InChIKey of N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The InChIKey is MTRPDXRZVRMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c31-26-8-6-23(7-9-26)21-38-22-29(36)33-13-1-2-17-39-28-5-3-4-24(18-28)19-35-16-12-27(20-35)34-30(37)25-10-14-32-15-11-25/h3-11,14-15,18,27H,1-2,12-13,16-17,19-22H2,(H,33,36)(H,34,37).

What are the key properties of N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide?

N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 11952692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).