N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide

C24H23F5N4O3S — CID 66730973

IUPACN-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)N(C(F)F)S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C24H23F5N4O3S/c1-24(2,3)33(22(26)27)37(34,35)14-7-8-18(31-12-14)21-16(11-30)15-9-17(25)20(36-23(28)29)10-19(15)32(21)13-5-4-6-13/h7-10,12-13,22-23H,4-6H2,1-3H3
InChIKeyPDNRKXZHQNAWTJ-UHFFFAOYSA-N
MW542.53 g/mol
LogP6.05
Rot. Bonds7

About N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide

N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide (PubChem CID 66730973) has the molecular formula C24H23F5N4O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide
PubChem CID66730973
Molecular FormulaC24H23F5N4O3S
Molecular Weight542.53 g/mol
Exact Mass542.14
IUPAC NameN-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)N(C(F)F)S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C24H23F5N4O3S/c1-24(2,3)33(22(26)27)37(34,35)14-7-8-18(31-12-14)21-16(11-30)15-9-17(25)20(36-23(28)29)10-19(15)32(21)13-5-4-6-13/h7-10,12-13,22-23H,4-6H2,1-3H3
InChIKeyPDNRKXZHQNAWTJ-UHFFFAOYSA-N
XLogP6.05
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide (CID 66730973) is N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide is CC(C)(C)N(C(F)F)S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(OC(F)F)cc3n2C2CCC2)nc1.
What is the InChIKey of N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide?
The InChIKey is PDNRKXZHQNAWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S/c1-24(2,3)33(22(26)27)37(34,35)14-7-8-18(31-12-14)21-16(11-30)15-9-17(25)20(36-23(28)29)10-19(15)32(21)13-5-4-6-13/h7-10,12-13,22-23H,4-6H2,1-3H3.
What are the key properties of N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide?
N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide has a molecular weight of 542.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]-N-(difluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 66730973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).