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

C25H21F7N4O4S — CID 122489864

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

(2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489864) has the molecular formula C25H21F7N4O4S and a molecular weight of 606.52 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122489864
• Molecular Formula: C25H21F7N4O4S
• Molecular Weight: 606.52 g/mol
• Exact Mass: 606.12
• IUPAC Name: (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: 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)/t13-,19+,21-/m0/s1
• InChIKey: VWYOVZNEQSCJDX-NQZBTDCJSA-N
• XLogP: 4.71
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-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 (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489864) is (2S,4R,5S)-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 (2S,4R,5S)-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 (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-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-NQZBTDCJSA-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)/t13-,19+,21-/m0/s1.

What are the key properties of (2S,4R,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-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 (2S,4R,5S)-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 122489864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).