5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

C28H30FN3O4S — CID 25026482

About 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 25026482) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
• PubChem CID: 25026482
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ncccc4F)cc3)sc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C28H30FN3O4S/c1-16(2)32(27(34)19-8-6-17(3)7-9-19)22-15-23(37-25(22)28(35)36)18-10-12-20(13-11-18)31-26(33)24-21(29)5-4-14-30-24/h4-5,10-17,19H,6-9H2,1-3H3,(H,31,33)(H,35,36)
• InChIKey: YOQKZQLVLVZFQF-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The IUPAC name of 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 25026482) is 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ncccc4F)cc3)sc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The InChIKey is YOQKZQLVLVZFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-16(2)32(27(34)19-8-6-17(3)7-9-19)22-15-23(37-25(22)28(35)36)18-10-12-20(13-11-18)31-26(33)24-21(29)5-4-14-30-24/h4-5,10-17,19H,6-9H2,1-3H3,(H,31,33)(H,35,36).

What are the key properties of 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-fluoropyridine-2-carbonyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).