N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide

C17H20F4N4O4S — CID 171649994

IUPACN-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c2CCC(C)(C(F)(F)F)C3)ncc1OCCF
InChIInChI=1S/C17H20F4N4O4S/c1-16(17(19,20)21)4-3-10-11(7-16)22-9-13(10)30(26,27)25-15-23-8-12(29-6-5-18)14(24-15)28-2/h8-9,22H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyRJRRPWOGXBVVKX-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.02
Rot. Bonds7

About N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide

N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide (PubChem CID 171649994) has the molecular formula C17H20F4N4O4S and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
PubChem CID171649994
Molecular FormulaC17H20F4N4O4S
Molecular Weight452.43 g/mol
Exact Mass452.11
IUPAC NameN-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c2CCC(C)(C(F)(F)F)C3)ncc1OCCF
InChIInChI=1S/C17H20F4N4O4S/c1-16(17(19,20)21)4-3-10-11(7-16)22-9-13(10)30(26,27)25-15-23-8-12(29-6-5-18)14(24-15)28-2/h8-9,22H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyRJRRPWOGXBVVKX-UHFFFAOYSA-N
XLogP3.02
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The IUPAC name of N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide (CID 171649994) is N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide.
What is the SMILES notation for N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The canonical SMILES for N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c2CCC(C)(C(F)(F)F)C3)ncc1OCCF.
What is the InChIKey of N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The InChIKey is RJRRPWOGXBVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O4S/c1-16(17(19,20)21)4-3-10-11(7-16)22-9-13(10)30(26,27)25-15-23-8-12(29-6-5-18)14(24-15)28-2/h8-9,22H,3-7H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide has a molecular weight of 452.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoroethoxy)-4-methoxypyrimidin-2-yl]-6-methyl-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide is sourced from PubChem (CID 171649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).