(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C29H30F4N4O6S — CID 137434040

IUPAC(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)n1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C29H30F4N4O6S/c1-5-20(12-11-18(4)29(31,32)33)35-16-19(27(39)37(17(2)3)28(35)40)15-34-26(38)23-9-7-13-36(23)44(41,42)25-14-21-22(30)8-6-10-24(21)43-25/h5-6,8,10-12,14,16-17,23H,1,7,9,13,15H2,2-4H3,(H,34,38)/b18-11+,20-12+/t23-/m0/s1
InChIKeyXYUQYCQMPNAGJM-ZEFAECFESA-N
MW638.64 g/mol
LogP4.48
Rot. Bonds9

About (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 137434040) has the molecular formula C29H30F4N4O6S and a molecular weight of 638.64 g/mol. Its IUPAC name is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID137434040
Molecular FormulaC29H30F4N4O6S
Molecular Weight638.64 g/mol
Exact Mass638.18
IUPAC Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)n1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C29H30F4N4O6S/c1-5-20(12-11-18(4)29(31,32)33)35-16-19(27(39)37(17(2)3)28(35)40)15-34-26(38)23-9-7-13-36(23)44(41,42)25-14-21-22(30)8-6-10-24(21)43-25/h5-6,8,10-12,14,16-17,23H,1,7,9,13,15H2,2-4H3,(H,34,38)/b18-11+,20-12+/t23-/m0/s1
InChIKeyXYUQYCQMPNAGJM-ZEFAECFESA-N
XLogP4.48
TPSA123.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 160655112
1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695975
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122685772
5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-dione
CID 149466536
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686202
1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 24642299
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686085
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(2-methylpropoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685909
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122695955
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 137434040) is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is C=C/C(=C\C=C(/C)C(F)(F)F)n1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c(=O)n(C(C)C)c1=O.
What is the InChIKey of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is XYUQYCQMPNAGJM-ZEFAECFESA-N. The full InChI is InChI=1S/C29H30F4N4O6S/c1-5-20(12-11-18(4)29(31,32)33)35-16-19(27(39)37(17(2)3)28(35)40)15-34-26(38)23-9-7-13-36(23)44(41,42)25-14-21-22(30)8-6-10-24(21)43-25/h5-6,8,10-12,14,16-17,23H,1,7,9,13,15H2,2-4H3,(H,34,38)/b18-11+,20-12+/t23-/m0/s1.
What are the key properties of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 638.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]pyrimidin-5-yl]methyl]-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137434040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).