N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide

C17H15F2N5O5S — CID 169225636

IUPACN-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC#N
InChIInChI=1S/C17H15F2N5O5S/c1-27-15-13(29-6-5-20)16(28-2)23-17(22-15)24-30(25,26)12-8-21-11-7-9(14(18)19)3-4-10(11)12/h3-4,7-8,14,21H,6H2,1-2H3,(H,22,23,24)
InChIKeyQXMJJWRFBGISAQ-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.62
Rot. Bonds8

About N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide

N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide (PubChem CID 169225636) has the molecular formula C17H15F2N5O5S and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
PubChem CID169225636
Molecular FormulaC17H15F2N5O5S
Molecular Weight439.40 g/mol
Exact Mass439.08
IUPAC NameN-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC#N
InChIInChI=1S/C17H15F2N5O5S/c1-27-15-13(29-6-5-20)16(28-2)23-17(22-15)24-30(25,26)12-8-21-11-7-9(14(18)19)3-4-10(11)12/h3-4,7-8,14,21H,6H2,1-2H3,(H,22,23,24)
InChIKeyQXMJJWRFBGISAQ-UHFFFAOYSA-N
XLogP2.62
TPSA139.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-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 N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide (CID 169225636) is N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC#N.
What is the InChIKey of N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
The InChIKey is QXMJJWRFBGISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O5S/c1-27-15-13(29-6-5-20)16(28-2)23-17(22-15)24-30(25,26)12-8-21-11-7-9(14(18)19)3-4-10(11)12/h3-4,7-8,14,21H,6H2,1-2H3,(H,22,23,24).
What are the key properties of N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide has a molecular weight of 439.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).