N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide

C34H33FN4O4S — CID 88852953

About N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide

N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide (PubChem CID 88852953) has the molecular formula C34H33FN4O4S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide
• PubChem CID: 88852953
• Molecular Formula: C34H33FN4O4S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.22
• IUPAC Name: N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#CC2C=NC=C(C(=O)Nc3cccc(CCCN4CCCC(F)C4)c3O)C2=S)c1
• InChI: InChI=1S/C34H33FN4O4S/c1-22-14-17-43-31(22)34(42)37-27-10-2-6-23(18-27)12-13-25-19-36-20-28(32(25)44)33(41)38-29-11-3-7-24(30(29)40)8-4-15-39-16-5-9-26(35)21-39/h2-3,6-7,10-11,14,17-20,25-26,40H,4-5,8-9,15-16,21H2,1H3,(H,37,42)(H,38,41)
• InChIKey: HPQVCFMYRCMARI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide?

The IUPAC name of N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide (CID 88852953) is N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide.

What is the SMILES notation for N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide?

The canonical SMILES for N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#CC2C=NC=C(C(=O)Nc3cccc(CCCN4CCCC(F)C4)c3O)C2=S)c1.

What is the InChIKey of N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide?

The InChIKey is HPQVCFMYRCMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4S/c1-22-14-17-43-31(22)34(42)37-27-10-2-6-23(18-27)12-13-25-19-36-20-28(32(25)44)33(41)38-29-11-3-7-24(30(29)40)8-4-15-39-16-5-9-26(35)21-39/h2-3,6-7,10-11,14,17-20,25-26,40H,4-5,8-9,15-16,21H2,1H3,(H,37,42)(H,38,41).

What are the key properties of N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide?

N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-fluoropiperidin-1-yl)propyl]-2-hydroxyphenyl]-3-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-4-sulfanylidene-3H-pyridine-5-carboxamide is sourced from PubChem (CID 88852953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).