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

C21H25FN2O3S — CID 58869698

IUPAC5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(F)nc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C21H25FN2O3S/c1-12(2)24(19(25)14-6-4-13(3)5-7-14)20-16(21(26)27)10-17(28-20)15-8-9-18(22)23-11-15/h8-14H,4-7H2,1-3H3,(H,26,27)
InChIKeyNMPPOUMXPUBNKU-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.22
Rot. Bonds5

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

5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (PubChem CID 58869698) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
PubChem CID58869698
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(F)nc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C21H25FN2O3S/c1-12(2)24(19(25)14-6-4-13(3)5-7-14)20-16(21(26)27)10-17(28-20)15-8-9-18(22)23-11-15/h8-14H,4-7H2,1-3H3,(H,26,27)
InChIKeyNMPPOUMXPUBNKU-UHFFFAOYSA-N
XLogP5.22
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (CID 58869698) is 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is CC1CCC(C(=O)N(c2sc(-c3ccc(F)nc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The InChIKey is NMPPOUMXPUBNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-12(2)24(19(25)14-6-4-13(3)5-7-14)20-16(21(26)27)10-17(28-20)15-8-9-18(22)23-11-15/h8-14H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58869698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).