[3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H23ClF3IN6O — CID 118025890

About [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol

[3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118025890) has the molecular formula C31H23ClF3IN6O and a molecular weight of 714.92 g/mol. Its IUPAC name is [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 118025890
• Molecular Formula: C31H23ClF3IN6O
• Molecular Weight: 714.92 g/mol
• Exact Mass: 714.06
• IUPAC Name: [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: Cn1cc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4CI)cc3c(Cl)c2Cc2ccccc2)cn1
• InChI: InChI=1S/C31H23ClF3IN6O/c1-41-16-20(13-39-41)29-24(11-19-5-3-2-4-6-19)28(32)23-12-21(7-9-25(23)40-29)30(43,27-15-37-18-42(27)17-36)22-8-10-26(38-14-22)31(33,34)35/h2-10,12-16,18,43H,11,17H2,1H3
• InChIKey: BGJQGIOAJBRNNM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The IUPAC name of [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118025890) is [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol.

What is the SMILES notation for [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The canonical SMILES for [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4CI)cc3c(Cl)c2Cc2ccccc2)cn1.

What is the InChIKey of [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is BGJQGIOAJBRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3IN6O/c1-41-16-20(13-39-41)29-24(11-19-5-3-2-4-6-19)28(32)23-12-21(7-9-25(23)40-29)30(43,27-15-37-18-42(27)17-36)22-8-10-26(38-14-22)31(33,34)35/h2-10,12-16,18,43H,11,17H2,1H3.

What are the key properties of [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol?

[3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 714.92 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-benzyl-4-chloro-2-(1-methylpyrazol-4-yl)quinolin-6-yl]-[3-(iodomethyl)imidazol-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118025890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).