5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

C28H30FN3O4S — CID 25026873

IUPAC5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccc(F)cc4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H30FN3O4S/c1-16(2)32(27(34)19-6-4-17(3)5-7-19)22-14-23(37-25(22)28(35)36)20-10-13-24(30-15-20)31-26(33)18-8-11-21(29)12-9-18/h8-17,19H,4-7H2,1-3H3,(H,35,36)(H,30,31,33)
InChIKeyVIJLGESCCMLSFT-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.47
Rot. Bonds7

About 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 25026873) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID25026873
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Name5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccc(F)cc4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H30FN3O4S/c1-16(2)32(27(34)19-6-4-17(3)5-7-19)22-14-23(37-25(22)28(35)36)20-10-13-24(30-15-20)31-26(33)18-8-11-21(29)12-9-18/h8-17,19H,4-7H2,1-3H3,(H,35,36)(H,30,31,33)
InChIKeyVIJLGESCCMLSFT-UHFFFAOYSA-N
XLogP6.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 25026873) is 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccc(F)cc4)nc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is VIJLGESCCMLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-16(2)32(27(34)19-6-4-17(3)5-7-19)22-14-23(37-25(22)28(35)36)20-10-13-24(30-15-20)31-26(33)18-8-11-21(29)12-9-18/h8-17,19H,4-7H2,1-3H3,(H,35,36)(H,30,31,33).
What are the key properties of 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-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-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).