2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide

C21H21F2N5O3S — CID 66730724

IUPAC2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)nc1
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)15-9-25-20(26-10-15)19-17(8-24)16-6-5-14(31-21(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,21,27H,3-4,11H2,1-2H3
InChIKeyRNCBWCRWNGUAOV-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.67
Rot. Bonds8

About 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide

2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide (PubChem CID 66730724) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
PubChem CID66730724
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)nc1
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)15-9-25-20(26-10-15)19-17(8-24)16-6-5-14(31-21(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,21,27H,3-4,11H2,1-2H3
InChIKeyRNCBWCRWNGUAOV-UHFFFAOYSA-N
XLogP3.67
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[(1R)-1-(1-ethyl-6-methoxyimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 24985568
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[2-fluoro-1-(fluoromethyl)ethyl]pyridine-3-sulfonamide
CID 46916837
6-(3-cyano-1-cyclobutyl-5-methoxy-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 46916979
6-[3-cyano-6-(difluoromethoxy)-1-isopropyl-indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46916981
6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46937684
5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyridine-2-sulfonamide
CID 46937802
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46937862
6-[3-cyano-1-cyclopentyl-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46937863
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(2-fluoro-1,1-dimethyl-ethyl)pyridine-3-sulfonamide
CID 46938030
6-[3-cyano-6-(difluoromethoxy)-1-propyl-indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46938199
6-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyridine-3-sulfonamide
CID 46940521
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
CID 46940966

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide (CID 66730724) is 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide is CC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)nc1.
What is the InChIKey of 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The InChIKey is RNCBWCRWNGUAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)15-9-25-20(26-10-15)19-17(8-24)16-6-5-14(31-21(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,21,27H,3-4,11H2,1-2H3.
What are the key properties of 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide has a molecular weight of 461.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide is sourced from PubChem (CID 66730724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).