N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C25H21F7N4O4S — CID 122514959

IUPACN-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F7N4O4S/c1-13-19(27)9-21(36(13)41(38,39)17-5-3-16(26)4-6-17)23(37)35-11-15-8-20(33-12-18(15)25(30,31)32)14-2-7-22(34-10-14)40-24(28)29/h2-8,10,12-13,19,21,24H,9,11H2,1H3,(H,35,37)
InChIKeyVWYOVZNEQSCJDX-UHFFFAOYSA-N
MW606.52 g/mol
LogP4.71
Rot. Bonds8

About N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514959) has the molecular formula C25H21F7N4O4S and a molecular weight of 606.52 g/mol. Its IUPAC name is N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122514959
Molecular FormulaC25H21F7N4O4S
Molecular Weight606.52 g/mol
Exact Mass606.12
IUPAC NameN-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F7N4O4S/c1-13-19(27)9-21(36(13)41(38,39)17-5-3-16(26)4-6-17)23(37)35-11-15-8-20(33-12-18(15)25(30,31)32)14-2-7-22(34-10-14)40-24(28)29/h2-8,10,12-13,19,21,24H,9,11H2,1H3,(H,35,37)
InChIKeyVWYOVZNEQSCJDX-UHFFFAOYSA-N
XLogP4.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122514959) is N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is VWYOVZNEQSCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N4O4S/c1-13-19(27)9-21(36(13)41(38,39)17-5-3-16(26)4-6-17)23(37)35-11-15-8-20(33-12-18(15)25(30,31)32)14-2-7-22(34-10-14)40-24(28)29/h2-8,10,12-13,19,21,24H,9,11H2,1H3,(H,35,37).
What are the key properties of N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 606.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).