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

C23H21ClFN5O5S — CID 11785929

IUPAC(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide
SMILESNS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1
InChIKeyGYWPDZGVFZEVMA-ROUUACIJSA-N
MW533.97 g/mol
LogP1.96
Rot. Bonds6

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

(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide (PubChem CID 11785929) has the molecular formula C23H21ClFN5O5S and a molecular weight of 533.97 g/mol. Its IUPAC name is (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide
PubChem CID11785929
Molecular FormulaC23H21ClFN5O5S
Molecular Weight533.97 g/mol
Exact Mass533.09
IUPAC Name(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide
SMILESNS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIInChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1
InChIKeyGYWPDZGVFZEVMA-ROUUACIJSA-N
XLogP1.96
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide (CID 11785929) is (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide is NS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1.
What is the InChIKey of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide?
The InChIKey is GYWPDZGVFZEVMA-ROUUACIJSA-N. The full InChI is InChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide has a molecular weight of 533.97 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 11785929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).