(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H21F4N3O4S — CID 118007902

IUPAC(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)F)cc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-17-3-7-20(8-4-17)36(33,34)31-14-18(26)12-22(31)23(32)30-13-15-9-10-29-21(11-15)16-1-5-19(6-2-16)35-24(27)28/h1-11,18,22,24H,12-14H2,(H,30,32)/t18-,22+/m1/s1
InChIKeyWVPZXHRZPLFNOG-GCJKJVERSA-N
MW523.51 g/mol
LogP3.91
Rot. Bonds8

About (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118007902) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118007902
Molecular FormulaC24H21F4N3O4S
Molecular Weight523.51 g/mol
Exact Mass523.12
IUPAC Name(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)F)cc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-17-3-7-20(8-4-17)36(33,34)31-14-18(26)12-22(31)23(32)30-13-15-9-10-29-21(11-15)16-1-5-19(6-2-16)35-24(27)28/h1-11,18,22,24H,12-14H2,(H,30,32)/t18-,22+/m1/s1
InChIKeyWVPZXHRZPLFNOG-GCJKJVERSA-N
XLogP3.91
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118007902) is (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(OC(F)F)cc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WVPZXHRZPLFNOG-GCJKJVERSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c25-17-3-7-20(8-4-17)36(33,34)31-14-18(26)12-22(31)23(32)30-13-15-9-10-29-21(11-15)16-1-5-19(6-2-16)35-24(27)28/h1-11,18,22,24H,12-14H2,(H,30,32)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118007902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).