(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H19ClF4N4O3S — CID 118008353

IUPAC(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N4O3S/c24-21-8-13(7-19(31-21)14-1-6-18(22(27)28)29-11-14)10-30-23(33)20-9-16(26)12-32(20)36(34,35)17-4-2-15(25)3-5-17/h1-8,11,16,20,22H,9-10,12H2,(H,30,33)/t16-,20+/m1/s1
InChIKeyMOCHTZHSWMIZAF-UZLBHIALSA-N
MW542.94 g/mol
LogP4.29
Rot. Bonds7

About (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008353) has the molecular formula C23H19ClF4N4O3S and a molecular weight of 542.94 g/mol. Its IUPAC name is (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008353
Molecular FormulaC23H19ClF4N4O3S
Molecular Weight542.94 g/mol
Exact Mass542.08
IUPAC Name(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N4O3S/c24-21-8-13(7-19(31-21)14-1-6-18(22(27)28)29-11-14)10-30-23(33)20-9-16(26)12-32(20)36(34,35)17-4-2-15(25)3-5-17/h1-8,11,16,20,22H,9-10,12H2,(H,30,33)/t16-,20+/m1/s1
InChIKeyMOCHTZHSWMIZAF-UZLBHIALSA-N
XLogP4.29
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.94
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008353) is (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)nc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MOCHTZHSWMIZAF-UZLBHIALSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3S/c24-21-8-13(7-19(31-21)14-1-6-18(22(27)28)29-11-14)10-30-23(33)20-9-16(26)12-32(20)36(34,35)17-4-2-15(25)3-5-17/h1-8,11,16,20,22H,9-10,12H2,(H,30,33)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 542.94 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).