N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide

C17H15F5N4O5S — CID 164908127

IUPACN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(C(F)F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C17H15F5N4O5S/c1-29-15-13(31-6-10(18)19)16(30-2)25-17(24-15)26-32(27,28)9-5-23-12-7(9)3-4-8(11(12)20)14(21)22/h3-5,10,14,23H,6H2,1-2H3,(H,24,25,26)
InChIKeyMAAYMYVDXCMSBR-UHFFFAOYSA-N
MW482.39 g/mol
LogP3.50
Rot. Bonds9

About N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide

N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 164908127) has the molecular formula C17H15F5N4O5S and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide
PubChem CID164908127
Molecular FormulaC17H15F5N4O5S
Molecular Weight482.39 g/mol
Exact Mass482.07
IUPAC NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(C(F)F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C17H15F5N4O5S/c1-29-15-13(31-6-10(18)19)16(30-2)25-17(24-15)26-32(27,28)9-5-23-12-7(9)3-4-8(11(12)20)14(21)22/h3-5,10,14,23H,6H2,1-2H3,(H,24,25,26)
InChIKeyMAAYMYVDXCMSBR-UHFFFAOYSA-N
XLogP3.50
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide (CID 164908127) is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(C(F)F)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is MAAYMYVDXCMSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O5S/c1-29-15-13(31-6-10(18)19)16(30-2)25-17(24-15)26-32(27,28)9-5-23-12-7(9)3-4-8(11(12)20)14(21)22/h3-5,10,14,23H,6H2,1-2H3,(H,24,25,26).
What are the key properties of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide?
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 482.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).