6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide

C16H13F5N4O4S — CID 169225669

IUPAC6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C16H13F5N4O4S/c1-28-14-11(29-16(20,21)7-17)5-23-15(24-14)25-30(26,27)12-6-22-10-4-8(13(18)19)2-3-9(10)12/h2-6,13,22H,7H2,1H3,(H,23,24,25)
InChIKeyWAKLPDUTRLWRAX-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.65
Rot. Bonds8

About 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide

6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 169225669) has the molecular formula C16H13F5N4O4S and a molecular weight of 452.36 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID169225669
Molecular FormulaC16H13F5N4O4S
Molecular Weight452.36 g/mol
Exact Mass452.06
IUPAC Name6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C16H13F5N4O4S/c1-28-14-11(29-16(20,21)7-17)5-23-15(24-14)25-30(26,27)12-6-22-10-4-8(13(18)19)2-3-9(10)12/h2-6,13,22H,7H2,1H3,(H,23,24,25)
InChIKeyWAKLPDUTRLWRAX-UHFFFAOYSA-N
XLogP3.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-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 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 169225669) is 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)ncc1OC(F)(F)CF.
What is the InChIKey of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is WAKLPDUTRLWRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O4S/c1-28-14-11(29-16(20,21)7-17)5-23-15(24-14)25-30(26,27)12-6-22-10-4-8(13(18)19)2-3-9(10)12/h2-6,13,22H,7H2,1H3,(H,23,24,25).
What are the key properties of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 452.36 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).