2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide

C21H19F4N5O2S — CID 66731150

IUPAC2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
SMILESN#Cc1c(-c2ncc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2ccc(C(F)F)cc12
InChIInChI=1S/C21H19F4N5O2S/c22-7-13(8-23)29-33(31,32)15-10-27-21(28-11-15)19-17(9-26)16-6-12(20(24)25)4-5-18(16)30(19)14-2-1-3-14/h4-6,10-11,13-14,20,29H,1-3,7-8H2
InChIKeyHQOROHRHMQTJLF-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.22
Rot. Bonds8

About 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide

2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide (PubChem CID 66731150) has the molecular formula C21H19F4N5O2S and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
PubChem CID66731150
Molecular FormulaC21H19F4N5O2S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC Name2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
SMILESN#Cc1c(-c2ncc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2ccc(C(F)F)cc12
InChIInChI=1S/C21H19F4N5O2S/c22-7-13(8-23)29-33(31,32)15-10-27-21(28-11-15)19-17(9-26)16-6-12(20(24)25)4-5-18(16)30(19)14-2-1-3-14/h4-6,10-11,13-14,20,29H,1-3,7-8H2
InChIKeyHQOROHRHMQTJLF-UHFFFAOYSA-N
XLogP4.22
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide (CID 66731150) is 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide is N#Cc1c(-c2ncc(S(=O)(=O)NC(CF)CF)cn2)n(C2CCC2)c2ccc(C(F)F)cc12.
What is the InChIKey of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?
The InChIKey is HQOROHRHMQTJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2S/c22-7-13(8-23)29-33(31,32)15-10-27-21(28-11-15)19-17(9-26)16-6-12(20(24)25)4-5-18(16)30(19)14-2-1-3-14/h4-6,10-11,13-14,20,29H,1-3,7-8H2.
What are the key properties of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?
2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide has a molecular weight of 481.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 66731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).