1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C23H23F4N3O4S — CID 66731454

IUPAC1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cc(F)ccc3n2C2CCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C23H23F4N3O4S/c1-13(23(25,26)27)29-35(33,34)16-8-9-18(28-12-16)21-20(22(31)32)17-11-14(24)7-10-19(17)30(21)15-5-3-2-4-6-15/h7-13,15,29H,2-6H2,1H3,(H,31,32)/t13-/m0/s1
InChIKeyKQIMNSRAGDUMRY-ZDUSSCGKSA-N
MW513.51 g/mol
LogP5.27
Rot. Bonds6

About 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66731454) has the molecular formula C23H23F4N3O4S and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
PubChem CID66731454
Molecular FormulaC23H23F4N3O4S
Molecular Weight513.51 g/mol
Exact Mass513.13
IUPAC Name1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cc(F)ccc3n2C2CCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C23H23F4N3O4S/c1-13(23(25,26)27)29-35(33,34)16-8-9-18(28-12-16)21-20(22(31)32)17-11-14(24)7-10-19(17)30(21)15-5-3-2-4-6-15/h7-13,15,29H,2-6H2,1H3,(H,31,32)/t13-/m0/s1
InChIKeyKQIMNSRAGDUMRY-ZDUSSCGKSA-N
XLogP5.27
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.27
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-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The IUPAC name of 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 66731454) is 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is C[C@H](NS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cc(F)ccc3n2C2CCCCC2)nc1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is KQIMNSRAGDUMRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F4N3O4S/c1-13(23(25,26)27)29-35(33,34)16-8-9-18(28-12-16)21-20(22(31)32)17-11-14(24)7-10-19(17)30(21)15-5-3-2-4-6-15/h7-13,15,29H,2-6H2,1H3,(H,31,32)/t13-/m0/s1.
What are the key properties of 1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
1-cyclohexyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 5.27, 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-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66731454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).