[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C34H31ClF3N7O2 — CID 146259782

About [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 146259782) has the molecular formula C34H31ClF3N7O2 and a molecular weight of 662.12 g/mol. Its IUPAC name is [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 146259782
• Molecular Formula: C34H31ClF3N7O2
• Molecular Weight: 662.12 g/mol
• Exact Mass: 661.22
• IUPAC Name: [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: COC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(N3CCC=N3)cc2)C1
• InChI: InChI=1S/C34H31ClF3N7O2/c1-43-20-39-17-30(43)33(46,23-7-11-29(40-16-23)34(36,37)38)22-6-10-28-26(15-22)31(35)27(32(42-28)44-18-25(19-44)47-2)14-21-4-8-24(9-5-21)45-13-3-12-41-45/h4-12,15-17,20,25,46H,3,13-14,18-19H2,1-2H3
• InChIKey: AYSQPCSPOBLBNI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The IUPAC name of [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 146259782) is [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

What is the SMILES notation for [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The canonical SMILES for [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(N3CCC=N3)cc2)C1.

What is the InChIKey of [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is AYSQPCSPOBLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N7O2/c1-43-20-39-17-30(43)33(46,23-7-11-29(40-16-23)34(36,37)38)22-6-10-28-26(15-22)31(35)27(32(42-28)44-18-25(19-44)47-2)14-21-4-8-24(9-5-21)45-13-3-12-41-45/h4-12,15-17,20,25,46H,3,13-14,18-19H2,1-2H3.

What are the key properties of [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 662.12 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-2-(3-methoxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 146259782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).