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

C21H21F2N5O3S — CID 71681900

IUPAC5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ncc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cn1
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)21-25-9-14(10-26-21)19-17(8-24)16-6-5-15(31-20(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,20,27H,3-4,11H2,1-2H3
InChIKeyKXYURVIDBUOZIJ-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.67
Rot. Bonds8

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

5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide (PubChem CID 71681900) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide.

Molecular Properties

Compound Name5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide
PubChem CID71681900
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ncc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cn1
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)21-25-9-14(10-26-21)19-17(8-24)16-6-5-15(31-20(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,20,27H,3-4,11H2,1-2H3
InChIKeyKXYURVIDBUOZIJ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide?
The IUPAC name of 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide (CID 71681900) is 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide.
What is the SMILES notation for 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide?
The canonical SMILES for 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide is CC(C)NS(=O)(=O)c1ncc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cn1.
What is the InChIKey of 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide?
The InChIKey is KXYURVIDBUOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-12(2)27-32(29,30)21-25-9-14(10-26-21)19-17(8-24)16-6-5-15(31-20(22)23)7-18(16)28(19)11-13-3-4-13/h5-7,9-10,12-13,20,27H,3-4,11H2,1-2H3.
What are the key properties of 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide?
5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-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 5-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyrimidine-2-sulfonamide is sourced from PubChem (CID 71681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).