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

C20H15ClF2N4O — CID 54582496

IUPAC3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one
SMILESC[C@@H]1N=C(c2ccc(Cl)c(=O)[nH]2)N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C20H15ClF2N4O/c1-11-20(12-2-5-14(22)6-3-12,13-4-9-17(23)24-10-13)27-18(25-11)16-8-7-15(21)19(28)26-16/h2-11H,1H3,(H,25,27)(H,26,28)/t11-,20-/m0/s1
InChIKeyHUOBMLWBAPWHOI-YBTHPKLGSA-N
MW400.82 g/mol
LogP3.38
Rot. Bonds3

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

3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 54582496) has the molecular formula C20H15ClF2N4O and a molecular weight of 400.82 g/mol. Its IUPAC name is 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one
PubChem CID54582496
Molecular FormulaC20H15ClF2N4O
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one
SMILESC[C@@H]1N=C(c2ccc(Cl)c(=O)[nH]2)N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C20H15ClF2N4O/c1-11-20(12-2-5-14(22)6-3-12,13-4-9-17(23)24-10-13)27-18(25-11)16-8-7-15(21)19(28)26-16/h2-11H,1H3,(H,25,27)(H,26,28)/t11-,20-/m0/s1
InChIKeyHUOBMLWBAPWHOI-YBTHPKLGSA-N
XLogP3.38
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one (CID 54582496) is 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one is C[C@@H]1N=C(c2ccc(Cl)c(=O)[nH]2)N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is HUOBMLWBAPWHOI-YBTHPKLGSA-N. The full InChI is InChI=1S/C20H15ClF2N4O/c1-11-20(12-2-5-14(22)6-3-12,13-4-9-17(23)24-10-13)27-18(25-11)16-8-7-15(21)19(28)26-16/h2-11H,1H3,(H,25,27)(H,26,28)/t11-,20-/m0/s1.
What are the key properties of 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one?
3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 400.82 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 54582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).