6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide

C22H21F3N4O3S — CID 46941141

IUPAC6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCOc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1
InChIInChI=1S/C22H21F3N4O3S/c1-32-21-8-20-16(7-18(21)25)17(11-26)22(29(20)14-3-2-4-14)19-6-5-15(12-27-19)33(30,31)28-13(9-23)10-24/h5-8,12-14,28H,2-4,9-10H2,1H3
InChIKeyFXKIWDOJVVMZJZ-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.03
Rot. Bonds8

About 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide

6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 46941141) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID46941141
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCOc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1
InChIInChI=1S/C22H21F3N4O3S/c1-32-21-8-20-16(7-18(21)25)17(11-26)22(29(20)14-3-2-4-14)19-6-5-15(12-27-19)33(30,31)28-13(9-23)10-24/h5-8,12-14,28H,2-4,9-10H2,1H3
InChIKeyFXKIWDOJVVMZJZ-UHFFFAOYSA-N
XLogP4.03
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide (CID 46941141) is 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide is COc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(CF)CF)cn1)n2C1CCC1.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is FXKIWDOJVVMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-32-21-8-20-16(7-18(21)25)17(11-26)22(29(20)14-3-2-4-14)19-6-5-15(12-27-19)33(30,31)28-13(9-23)10-24/h5-8,12-14,28H,2-4,9-10H2,1H3.
What are the key properties of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 478.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-methoxyindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 46941141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).