(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide

C25H22F4N4O6S — CID 11169197

IUPAC(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C25H22F4N4O6S/c1-40(37,38)32-13-18(23(35)30-15-5-8-17(9-6-15)39-25(27,28)29)19(14-32)24(36)31-21-10-7-16(12-20(21)26)33-11-3-2-4-22(33)34/h2-12,18-19H,13-14H2,1H3,(H,30,35)(H,31,36)/t18-,19-/m0/s1
InChIKeySHNQCKIJTHWVIB-OALUTQOASA-N
MW582.53 g/mol
LogP2.96
Rot. Bonds7

About (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide

(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 11169197) has the molecular formula C25H22F4N4O6S and a molecular weight of 582.53 g/mol. Its IUPAC name is (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide
PubChem CID11169197
Molecular FormulaC25H22F4N4O6S
Molecular Weight582.53 g/mol
Exact Mass582.12
IUPAC Name(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C25H22F4N4O6S/c1-40(37,38)32-13-18(23(35)30-15-5-8-17(9-6-15)39-25(27,28)29)19(14-32)24(36)31-21-10-7-16(12-20(21)26)33-11-3-2-4-22(33)34/h2-12,18-19H,13-14H2,1H3,(H,30,35)(H,31,36)/t18-,19-/m0/s1
InChIKeySHNQCKIJTHWVIB-OALUTQOASA-N
XLogP2.96
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide (CID 11169197) is (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide is CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1.
What is the InChIKey of (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is SHNQCKIJTHWVIB-OALUTQOASA-N. The full InChI is InChI=1S/C25H22F4N4O6S/c1-40(37,38)32-13-18(23(35)30-15-5-8-17(9-6-15)39-25(27,28)29)19(14-32)24(36)31-21-10-7-16(12-20(21)26)33-11-3-2-4-22(33)34/h2-12,18-19H,13-14H2,1H3,(H,30,35)(H,31,36)/t18-,19-/m0/s1.
What are the key properties of (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide?
(3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 582.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonyl-4-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 11169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).