(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C27H26F4N4O6S — CID 137434013

IUPAC(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)C1O
InChIInChI=1S/C27H26F4N4O6S/c1-2-33-25(37)17(15-34(26(33)38)20-8-5-18(6-9-20)27(29,30)31)14-32-24(36)21-4-3-11-35(21)42(39,40)23-13-16-12-19(28)7-10-22(16)41-23/h5-10,12-13,15,21,25,37H,2-4,11,14H2,1H3,(H,32,36)/t21-,25?/m0/s1
InChIKeyOPSIWQOHDGYJJR-BWDMCYIDSA-N
MW610.59 g/mol
LogP4.02
Rot. Bonds7

About (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 137434013) has the molecular formula C27H26F4N4O6S and a molecular weight of 610.59 g/mol. Its IUPAC name is (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID137434013
Molecular FormulaC27H26F4N4O6S
Molecular Weight610.59 g/mol
Exact Mass610.15
IUPAC Name(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)C1O
InChIInChI=1S/C27H26F4N4O6S/c1-2-33-25(37)17(15-34(26(33)38)20-8-5-18(6-9-20)27(29,30)31)14-32-24(36)21-4-3-11-35(21)42(39,40)23-13-16-12-19(28)7-10-22(16)41-23/h5-10,12-13,15,21,25,37H,2-4,11,14H2,1H3,(H,32,36)/t21-,25?/m0/s1
InChIKeyOPSIWQOHDGYJJR-BWDMCYIDSA-N
XLogP4.02
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 137434013) is (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C=C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)C1O.
What is the InChIKey of (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is OPSIWQOHDGYJJR-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H26F4N4O6S/c1-2-33-25(37)17(15-34(26(33)38)20-8-5-18(6-9-20)27(29,30)31)14-32-24(36)21-4-3-11-35(21)42(39,40)23-13-16-12-19(28)7-10-22(16)41-23/h5-10,12-13,15,21,25,37H,2-4,11,14H2,1H3,(H,32,36)/t21-,25?/m0/s1.
What are the key properties of (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 610.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).