1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C25H25F4N3O4S — CID 66731009

IUPAC1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn1)n2C1CCCCC1
InChIInChI=1S/C25H25F4N3O4S/c1-14-11-20-17(12-18(14)26)21(23(33)34)22(32(20)15-5-3-2-4-6-15)19-8-7-16(13-30-19)37(35,36)31-24(9-10-24)25(27,28)29/h7-8,11-13,15,31H,2-6,9-10H2,1H3,(H,33,34)
InChIKeyXSXGCJSFDQPOTP-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.73
Rot. Bonds6

About 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66731009) has the molecular formula C25H25F4N3O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
PubChem CID66731009
Molecular FormulaC25H25F4N3O4S
Molecular Weight539.55 g/mol
Exact Mass539.15
IUPAC Name1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn1)n2C1CCCCC1
InChIInChI=1S/C25H25F4N3O4S/c1-14-11-20-17(12-18(14)26)21(23(33)34)22(32(20)15-5-3-2-4-6-15)19-8-7-16(13-30-19)37(35,36)31-24(9-10-24)25(27,28)29/h7-8,11-13,15,31H,2-6,9-10H2,1H3,(H,33,34)
InChIKeyXSXGCJSFDQPOTP-UHFFFAOYSA-N
XLogP5.73
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The IUPAC name of 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 66731009) is 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is XSXGCJSFDQPOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O4S/c1-14-11-20-17(12-18(14)26)21(23(33)34)22(32(20)15-5-3-2-4-6-15)19-8-7-16(13-30-19)37(35,36)31-24(9-10-24)25(27,28)29/h7-8,11-13,15,31H,2-6,9-10H2,1H3,(H,33,34).
What are the key properties of 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 539.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-fluoro-6-methyl-2-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66731009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).