3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C24H20ClF4N3O3S — CID 148937836

IUPAC3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)nc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20ClF4N3O3S/c25-23-10-14(9-20(31-23)15-2-7-19(24(28)29)30-12-15)1-8-22(33)21-11-17(27)13-32(21)36(34,35)18-5-3-16(26)4-6-18/h2-7,9-10,12,17,21,24H,1,8,11,13H2/t17-,21+/m1/s1
InChIKeyPNHSDCBEBUIJCJ-UTKZUKDTSA-N
MW541.95 g/mol
LogP5.18
Rot. Bonds8

About 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 148937836) has the molecular formula C24H20ClF4N3O3S and a molecular weight of 541.95 g/mol. Its IUPAC name is 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID148937836
Molecular FormulaC24H20ClF4N3O3S
Molecular Weight541.95 g/mol
Exact Mass541.09
IUPAC Name3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)nc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20ClF4N3O3S/c25-23-10-14(9-20(31-23)15-2-7-19(24(28)29)30-12-15)1-8-22(33)21-11-17(27)13-32(21)36(34,35)18-5-3-16(26)4-6-18/h2-7,9-10,12,17,21,24H,1,8,11,13H2/t17-,21+/m1/s1
InChIKeyPNHSDCBEBUIJCJ-UTKZUKDTSA-N
XLogP5.18
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
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 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 148937836) is 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(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 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is PNHSDCBEBUIJCJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H20ClF4N3O3S/c25-23-10-14(9-20(31-23)15-2-7-19(24(28)29)30-12-15)1-8-22(33)21-11-17(27)13-32(21)36(34,35)18-5-3-16(26)4-6-18/h2-7,9-10,12,17,21,24H,1,8,11,13H2/t17-,21+/m1/s1.
What are the key properties of 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 541.95 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[6-(difluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 148937836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).