1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C22H21F4N3O4S — CID 66733095

IUPAC1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C22H21F4N3O4S/c1-11-8-18-15(9-16(11)23)19(21(30)31)20(29(18)13-4-3-5-13)17-7-6-14(10-27-17)34(32,33)28-12(2)22(24,25)26/h6-10,12-13,28H,3-5H2,1-2H3,(H,30,31)/t12-/m0/s1
InChIKeyPJWIMOQNJUQZDQ-LBPRGKRZSA-N
MW499.49 g/mol
LogP4.80
Rot. Bonds6

About 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66733095) has the molecular formula C22H21F4N3O4S and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
PubChem CID66733095
Molecular FormulaC22H21F4N3O4S
Molecular Weight499.49 g/mol
Exact Mass499.12
IUPAC Name1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
SMILESCc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C22H21F4N3O4S/c1-11-8-18-15(9-16(11)23)19(21(30)31)20(29(18)13-4-3-5-13)17-7-6-14(10-27-17)34(32,33)28-12(2)22(24,25)26/h6-10,12-13,28H,3-5H2,1-2H3,(H,30,31)/t12-/m0/s1
InChIKeyPJWIMOQNJUQZDQ-LBPRGKRZSA-N
XLogP4.80
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The IUPAC name of 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 66733095) is 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The canonical SMILES for 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.
What is the InChIKey of 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
The InChIKey is PJWIMOQNJUQZDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F4N3O4S/c1-11-8-18-15(9-16(11)23)19(21(30)31)20(29(18)13-4-3-5-13)17-7-6-14(10-27-17)34(32,33)28-12(2)22(24,25)26/h6-10,12-13,28H,3-5H2,1-2H3,(H,30,31)/t12-/m0/s1.
What are the key properties of 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?
1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 499.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66733095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).