3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one

C21H17ClF2N4O — CID 10024829

IUPAC3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one
SMILESC[C@@H]1N=C(c2cc(Cl)c(=O)n(C)c2)N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H17ClF2N4O/c1-12-21(14-3-6-16(23)7-4-14,15-5-8-18(24)25-10-15)27-19(26-12)13-9-17(22)20(29)28(2)11-13/h3-12H,1-2H3,(H,26,27)/t12-,21+/m0/s1
InChIKeyNUHVQNIPLPDZLJ-LAJNKCICSA-N
MW414.84 g/mol
LogP3.39
Rot. Bonds3

About 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one

3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one (PubChem CID 10024829) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one
PubChem CID10024829
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one
SMILESC[C@@H]1N=C(c2cc(Cl)c(=O)n(C)c2)N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H17ClF2N4O/c1-12-21(14-3-6-16(23)7-4-14,15-5-8-18(24)25-10-15)27-19(26-12)13-9-17(22)20(29)28(2)11-13/h3-12H,1-2H3,(H,26,27)/t12-,21+/m0/s1
InChIKeyNUHVQNIPLPDZLJ-LAJNKCICSA-N
XLogP3.39
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.39
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 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one (CID 10024829) is 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one is C[C@@H]1N=C(c2cc(Cl)c(=O)n(C)c2)N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one?
The InChIKey is NUHVQNIPLPDZLJ-LAJNKCICSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c1-12-21(14-3-6-16(23)7-4-14,15-5-8-18(24)25-10-15)27-19(26-12)13-9-17(22)20(29)28(2)11-13/h3-12H,1-2H3,(H,26,27)/t12-,21+/m0/s1.
What are the key properties of 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one?
3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one has a molecular weight of 414.84 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4S,5R)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 10024829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).