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

C29H32FN3O4S — CID 25024297

IUPAC5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)cnc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32FN3O4S/c1-16(2)33(28(35)20-7-5-17(3)6-8-20)23-14-24(38-25(23)29(36)37)21-13-18(4)26(31-15-21)32-27(34)19-9-11-22(30)12-10-19/h9-17,20H,5-8H2,1-4H3,(H,36,37)(H,31,32,34)
InChIKeyXXXVNLGIFTZFIN-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.78
Rot. Bonds7

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

5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 25024297) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID25024297
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)cnc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32FN3O4S/c1-16(2)33(28(35)20-7-5-17(3)6-8-20)23-14-24(38-25(23)29(36)37)21-13-18(4)26(31-15-21)32-27(34)19-9-11-22(30)12-10-19/h9-17,20H,5-8H2,1-4H3,(H,36,37)(H,31,32,34)
InChIKeyXXXVNLGIFTZFIN-UHFFFAOYSA-N
XLogP6.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.78
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]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 25024297) is 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is Cc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)cnc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is XXXVNLGIFTZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-16(2)33(28(35)20-7-5-17(3)6-8-20)23-14-24(38-25(23)29(36)37)21-13-18(4)26(31-15-21)32-27(34)19-9-11-22(30)12-10-19/h9-17,20H,5-8H2,1-4H3,(H,36,37)(H,31,32,34).
What are the key properties of 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 6.78, 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]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).