6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H19F6N3O3S — CID 91397868

IUPAC6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2cc3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H19F6N3O3S/c1-11(21(25,26)27)29-34(31,32)14-5-6-16(28-10-14)18-8-12-7-15(22)19(33-20(23)24)9-17(12)30(18)13-3-2-4-13/h5-11,13,20,29H,2-4H2,1H3
InChIKeyMZSNPXQAEYSXLU-UHFFFAOYSA-N
MW507.46 g/mol
LogP5.40
Rot. Bonds7

About 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 91397868) has the molecular formula C21H19F6N3O3S and a molecular weight of 507.46 g/mol. Its IUPAC name is 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID91397868
Molecular FormulaC21H19F6N3O3S
Molecular Weight507.46 g/mol
Exact Mass507.11
IUPAC Name6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2cc3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H19F6N3O3S/c1-11(21(25,26)27)29-34(31,32)14-5-6-16(28-10-14)18-8-12-7-15(22)19(33-20(23)24)9-17(12)30(18)13-3-2-4-13/h5-11,13,20,29H,2-4H2,1H3
InChIKeyMZSNPXQAEYSXLU-UHFFFAOYSA-N
XLogP5.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 91397868) is 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2cc3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is MZSNPXQAEYSXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O3S/c1-11(21(25,26)27)29-34(31,32)14-5-6-16(28-10-14)18-8-12-7-15(22)19(33-20(23)24)9-17(12)30(18)13-3-2-4-13/h5-11,13,20,29H,2-4H2,1H3.
What are the key properties of 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 507.46 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 91397868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).