5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile

C21H15F2N5 — CID 69055617

IUPAC5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1N=C(c2cncc(C#N)c2)NC1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H15F2N5/c1-13-21(16-2-5-18(22)6-3-16,17-4-7-19(23)26-12-17)28-20(27-13)15-8-14(9-24)10-25-11-15/h2-8,10-13H,1H3,(H,27,28)/t13-,21?/m0/s1
InChIKeyKTRXORQMYVYJBJ-JRTLGTJJSA-N
MW375.38 g/mol
LogP3.31
Rot. Bonds3

About 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile

5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile (PubChem CID 69055617) has the molecular formula C21H15F2N5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile
PubChem CID69055617
Molecular FormulaC21H15F2N5
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1N=C(c2cncc(C#N)c2)NC1(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H15F2N5/c1-13-21(16-2-5-18(22)6-3-16,17-4-7-19(23)26-12-17)28-20(27-13)15-8-14(9-24)10-25-11-15/h2-8,10-13H,1H3,(H,27,28)/t13-,21?/m0/s1
InChIKeyKTRXORQMYVYJBJ-JRTLGTJJSA-N
XLogP3.31
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.31
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 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile (CID 69055617) is 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile is C[C@@H]1N=C(c2cncc(C#N)c2)NC1(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is KTRXORQMYVYJBJ-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H15F2N5/c1-13-21(16-2-5-18(22)6-3-16,17-4-7-19(23)26-12-17)28-20(27-13)15-8-14(9-24)10-25-11-15/h2-8,10-13H,1H3,(H,27,28)/t13-,21?/m0/s1.
What are the key properties of 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile?
5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-5-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 69055617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).