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

C21H18F5N5O2S — CID 77181490

IUPAC2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide
SMILESCC(NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C(F)F)ccc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H18F5N5O2S/c1-11(21(24,25)26)30-34(32,33)14-9-28-20(29-10-14)18-16(8-27)15-7-12(19(22)23)5-6-17(15)31(18)13-3-2-4-13/h5-7,9-11,13,19,30H,2-4H2,1H3
InChIKeyAMBYIRMBDNBQJP-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.86
Rot. Bonds6

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

2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide (PubChem CID 77181490) has the molecular formula C21H18F5N5O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide
PubChem CID77181490
Molecular FormulaC21H18F5N5O2S
Molecular Weight499.47 g/mol
Exact Mass499.11
IUPAC Name2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide
SMILESCC(NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C(F)F)ccc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H18F5N5O2S/c1-11(21(24,25)26)30-34(32,33)14-9-28-20(29-10-14)18-16(8-27)15-7-12(19(22)23)5-6-17(15)31(18)13-3-2-4-13/h5-7,9-11,13,19,30H,2-4H2,1H3
InChIKeyAMBYIRMBDNBQJP-UHFFFAOYSA-N
XLogP4.86
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
6-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]ethyl]pyridine-3-sulfonamide
CID 24985395
6-cyano-N-[(1R)-1-(6-cyclopropyl-1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]pyridine-3-sulfonamide
CID 24985745
6-(3-cyano-1-cyclobutyl-5-cyclopropyl-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46937682
6-(3-cyano-1-cyclobutyl-5-fluoro-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46938201
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780040
6-[5-cyano-7-cyclobutyl-2-(difluoromethoxy)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780245
6-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780450
2-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyrimidine-5-sulfonamide
CID 49780452
4-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]benzenesulfonamide
CID 49780668
6-(3-cyano-1-cyclobutyl-6-methyl-pyrrolo[3,2-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49782679
6-(5-cyano-7-cyclobutyl-2-methoxy-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783093

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide (CID 77181490) is 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide is CC(NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C(F)F)ccc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?
The InChIKey is AMBYIRMBDNBQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O2S/c1-11(21(24,25)26)30-34(32,33)14-9-28-20(29-10-14)18-16(8-27)15-7-12(19(22)23)5-6-17(15)31(18)13-3-2-4-13/h5-7,9-11,13,19,30H,2-4H2,1H3.
What are the key properties of 2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?
2-[3-cyano-1-cyclobutyl-5-(difluoromethyl)indol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide has a molecular weight of 499.47 g/mol, XLogP of 4.86, 6 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-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 77181490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).