1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C25H27F4N3O4S — CID 118976227

IUPAC1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(c(C)c1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C25H27F4N3O4S/c1-13-11-18-19(14(2)21(13)26)20(23(33)34)22(32(18)15-7-5-6-8-15)17-10-9-16(12-30-17)37(35,36)31-24(3,4)25(27,28)29/h9-12,15,31H,5-8H2,1-4H3,(H,33,34)
InChIKeyNMURHVHZOUNNST-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.89
Rot. Bonds6

About 1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 118976227) has the molecular formula C25H27F4N3O4S and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
PubChem CID118976227
Molecular FormulaC25H27F4N3O4S
Molecular Weight541.57 g/mol
Exact Mass541.17
IUPAC Name1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(c(C)c1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C25H27F4N3O4S/c1-13-11-18-19(14(2)21(13)26)20(23(33)34)22(32(18)15-7-5-6-8-15)17-10-9-16(12-30-17)37(35,36)31-24(3,4)25(27,28)29/h9-12,15,31H,5-8H2,1-4H3,(H,33,34)
InChIKeyNMURHVHZOUNNST-UHFFFAOYSA-N
XLogP5.89
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.89
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-4,6-dimethyl-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-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 118976227) is 1-cyclopentyl-5-fluoro-4,6-dimethyl-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-4,6-dimethyl-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-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is Cc1cc2c(c(C)c1F)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-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is NMURHVHZOUNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O4S/c1-13-11-18-19(14(2)21(13)26)20(23(33)34)22(32(18)15-7-5-6-8-15)17-10-9-16(12-30-17)37(35,36)31-24(3,4)25(27,28)29/h9-12,15,31H,5-8H2,1-4H3,(H,33,34).
What are the key properties of 1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
1-cyclopentyl-5-fluoro-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 541.57 g/mol, XLogP of 5.89, 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-4,6-dimethyl-2-[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 118976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).