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

C23H19F5N4O3S — CID 46940966

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-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)ccc12
InChIInChI=1S/C23H19F5N4O3S/c24-21(25)35-14-4-6-16-17(11-29)20(32(19(16)10-14)13-2-1-3-13)18-7-5-15(12-30-18)36(33,34)31-22(8-9-22)23(26,27)28/h4-7,10,12-13,21,31H,1-3,8-9H2
InChIKeyWBMUGBKHYDZOGR-UHFFFAOYSA-N
MW526.49 g/mol
LogP5.27
Rot. Bonds7

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

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide (PubChem CID 46940966) has the molecular formula C23H19F5N4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
PubChem CID46940966
Molecular FormulaC23H19F5N4O3S
Molecular Weight526.49 g/mol
Exact Mass526.11
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-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)ccc12
InChIInChI=1S/C23H19F5N4O3S/c24-21(25)35-14-4-6-16-17(11-29)20(32(19(16)10-14)13-2-1-3-13)18-7-5-15(12-30-18)36(33,34)31-22(8-9-22)23(26,27)28/h4-7,10,12-13,21,31H,1-3,8-9H2
InChIKeyWBMUGBKHYDZOGR-UHFFFAOYSA-N
XLogP5.27
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.27
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)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide (CID 46940966) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-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)ccc12.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The InChIKey is WBMUGBKHYDZOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O3S/c24-21(25)35-14-4-6-16-17(11-29)20(32(19(16)10-14)13-2-1-3-13)18-7-5-15(12-30-18)36(33,34)31-22(8-9-22)23(26,27)28/h4-7,10,12-13,21,31H,1-3,8-9H2.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide has a molecular weight of 526.49 g/mol, XLogP of 5.27, 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)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide is sourced from PubChem (CID 46940966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).