acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H22F7N5O4S — CID 145136346

IUPACacetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC#C.C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F7N5O4S.C2H2/c1-13-2-7-19(36(13)41(38,39)17-5-3-16(25)4-6-17)21(37)33-9-14-8-18(32-12-20(14)40-24(29,30)31)15-10-34-22(35-11-15)23(26,27)28;1-2/h3-6,8,10-13,19H,2,7,9H2,1H3,(H,33,37);1-2H/t13-,19-;/m0./s1
InChIKeyPKTURSGFGUBVNM-VCUOZSJQSA-N
MW633.55 g/mol
LogP4.70
Rot. Bonds7

About acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145136346) has the molecular formula C26H22F7N5O4S and a molecular weight of 633.55 g/mol. Its IUPAC name is acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID145136346
Molecular FormulaC26H22F7N5O4S
Molecular Weight633.55 g/mol
Exact Mass633.13
IUPAC Nameacetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC#C.C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F7N5O4S.C2H2/c1-13-2-7-19(36(13)41(38,39)17-5-3-16(25)4-6-17)21(37)33-9-14-8-18(32-12-20(14)40-24(29,30)31)15-10-34-22(35-11-15)23(26,27)28;1-2/h3-6,8,10-13,19H,2,7,9H2,1H3,(H,33,37);1-2H/t13-,19-;/m0./s1
InChIKeyPKTURSGFGUBVNM-VCUOZSJQSA-N
XLogP4.70
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11236046, Example 145
CID 118008570
US11236046, Example 64
CID 118019646
US11236046, Example 108
CID 118019657
US11236046, Example 104
CID 118019662
US11236046, Example 109
CID 118019664
US11236046, Example 111
CID 118019677
(2S,4R)-4-fluoro-1-(4-fluorophenylsulfonyl)-N-((5-methoxy-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019745
US11236046, Example 46
CID 118019778
US11236046, Example 188
CID 118020012
US10626112, Example 402
CID 122685789
US10626112, Example 238
CID 122686107
US10597383, Example 15
CID 134191879

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 145136346) is acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C#C.C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PKTURSGFGUBVNM-VCUOZSJQSA-N. The full InChI is InChI=1S/C24H20F7N5O4S.C2H2/c1-13-2-7-19(36(13)41(38,39)17-5-3-16(25)4-6-17)21(37)33-9-14-8-18(32-12-20(14)40-24(29,30)31)15-10-34-22(35-11-15)23(26,27)28;1-2/h3-6,8,10-13,19H,2,7,9H2,1H3,(H,33,37);1-2H/t13-,19-;/m0./s1.
What are the key properties of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 633.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145136346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).