6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide

C23H18F6N4O3S — CID 87129384

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
SMILESN#Cc1c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)n(C2CCC2)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C23H18F6N4O3S/c24-16-8-14-15(10-30)20(33(12-2-1-3-12)18(14)9-19(16)36-21(25)26)17-5-4-13(11-31-17)37(34,35)32-22(6-7-22)23(27,28)29/h4-5,8-9,11-12,21,32H,1-3,6-7H2
InChIKeyWOLLZQBFXOBJHG-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.41
Rot. Bonds7

About 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide (PubChem CID 87129384) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
PubChem CID87129384
Molecular FormulaC23H18F6N4O3S
Molecular Weight544.48 g/mol
Exact Mass544.10
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
SMILESN#Cc1c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)n(C2CCC2)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C23H18F6N4O3S/c24-16-8-14-15(10-30)20(33(12-2-1-3-12)18(14)9-19(16)36-21(25)26)17-5-4-13(11-31-17)37(34,35)32-22(6-7-22)23(27,28)29/h4-5,8-9,11-12,21,32H,1-3,6-7H2
InChIKeyWOLLZQBFXOBJHG-UHFFFAOYSA-N
XLogP5.41
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.41
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-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide (CID 87129384) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide is N#Cc1c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)n(C2CCC2)c2cc(OC(F)F)c(F)cc12.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The InChIKey is WOLLZQBFXOBJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-16-8-14-15(10-30)20(33(12-2-1-3-12)18(14)9-19(16)36-21(25)26)17-5-4-13(11-31-17)37(34,35)32-22(6-7-22)23(27,28)29/h4-5,8-9,11-12,21,32H,1-3,6-7H2.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide has a molecular weight of 544.48 g/mol, XLogP of 5.41, 7 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-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87129384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).