1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one

C25H20F8N4O3S — CID 146687402

IUPAC1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F8N4O3S/c1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33/h3-6,8,10-13,18,21H,2,7,9H2,1H3/t13-,18+,21-/m0/s1
InChIKeyPTAQGSXZNLSQDC-NVMYHKGLSA-N
MW608.51 g/mol
LogP5.41
Rot. Bonds7

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one (PubChem CID 146687402) has the molecular formula C25H20F8N4O3S and a molecular weight of 608.51 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one
PubChem CID146687402
Molecular FormulaC25H20F8N4O3S
Molecular Weight608.51 g/mol
Exact Mass608.11
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F8N4O3S/c1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33/h3-6,8,10-13,18,21H,2,7,9H2,1H3/t13-,18+,21-/m0/s1
InChIKeyPTAQGSXZNLSQDC-NVMYHKGLSA-N
XLogP5.41
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one with MolForge

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Related Compounds

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118007926
US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 95
CID 118008049
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118008052
US11236046, Example 75
CID 118008073
US11236046, Example 72
CID 118008187
US11236046, Example 94
CID 118008208
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008305
US11236046, Example 60
CID 118008353
US11236046, Example 98
CID 118008384
US11236046, Example 82
CID 118008418

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one (CID 146687402) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one?
The InChIKey is PTAQGSXZNLSQDC-NVMYHKGLSA-N. The full InChI is InChI=1S/C25H20F8N4O3S/c1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33/h3-6,8,10-13,18,21H,2,7,9H2,1H3/t13-,18+,21-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one?
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one has a molecular weight of 608.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 146687402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).