1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C24H25F4N3O4S — CID 66730647

IUPAC1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C24H25F4N3O4S/c1-13-10-19-16(11-17(13)25)20(22(32)33)21(31(19)14-6-4-5-7-14)18-9-8-15(12-29-18)36(34,35)30-23(2,3)24(26,27)28/h8-12,14,30H,4-7H2,1-3H3,(H,32,33)
InChIKeyFZWFOBRBSDTJJG-UHFFFAOYSA-N
MW527.54 g/mol
LogP5.58
Rot. Bonds6

About 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66730647) has the molecular formula C24H25F4N3O4S and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
PubChem CID66730647
Molecular FormulaC24H25F4N3O4S
Molecular Weight527.54 g/mol
Exact Mass527.15
IUPAC Name1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C24H25F4N3O4S/c1-13-10-19-16(11-17(13)25)20(22(32)33)21(31(19)14-6-4-5-7-14)18-9-8-15(12-29-18)36(34,35)30-23(2,3)24(26,27)28/h8-12,14,30H,4-7H2,1-3H3,(H,32,33)
InChIKeyFZWFOBRBSDTJJG-UHFFFAOYSA-N
XLogP5.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 66730647) is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The canonical SMILES for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cn1)n2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is FZWFOBRBSDTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O4S/c1-13-10-19-16(11-17(13)25)20(22(32)33)21(31(19)14-6-4-5-7-14)18-9-8-15(12-29-18)36(34,35)30-23(2,3)24(26,27)28/h8-12,14,30H,4-7H2,1-3H3,(H,32,33).
What are the key properties of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 527.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66730647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).