(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide

C26H26ClFN4O3 — CID 69045961

IUPAC(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide
SMILESCN1C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H](C(=O)N(C)c2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C26H26ClFN4O3/c1-30-15-20(25(34)29-14-17-6-8-18(27)9-7-17)21(16-30)26(35)31(2)23-11-10-19(13-22(23)28)32-12-4-3-5-24(32)33/h3-13,20-21H,14-16H2,1-2H3,(H,29,34)/t20-,21-/m0/s1
InChIKeyYGTOMDGURTXFRR-SFTDATJTSA-N
MW496.97 g/mol
LogP3.09
Rot. Bonds6

About (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide

(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide (PubChem CID 69045961) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide
PubChem CID69045961
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide
SMILESCN1C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H](C(=O)N(C)c2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C26H26ClFN4O3/c1-30-15-20(25(34)29-14-17-6-8-18(27)9-7-17)21(16-30)26(35)31(2)23-11-10-19(13-22(23)28)32-12-4-3-5-24(32)33/h3-13,20-21H,14-16H2,1-2H3,(H,29,34)/t20-,21-/m0/s1
InChIKeyYGTOMDGURTXFRR-SFTDATJTSA-N
XLogP3.09
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide (CID 69045961) is (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide is CN1C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H](C(=O)N(C)c2ccc(-n3ccccc3=O)cc2F)C1.
What is the InChIKey of (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide?
The InChIKey is YGTOMDGURTXFRR-SFTDATJTSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-30-15-20(25(34)29-14-17-6-8-18(27)9-7-17)21(16-30)26(35)31(2)23-11-10-19(13-22(23)28)32-12-4-3-5-24(32)33/h3-13,20-21H,14-16H2,1-2H3,(H,29,34)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide has a molecular weight of 496.97 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3-N,1-dimethylpyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 69045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).