[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C33H26ClF4N7O — CID 118006273

IUPAC[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H26ClF4N7O/c1-43-19-39-16-29(43)32(46,22-6-10-28(40-15-22)33(36,37)38)21-5-9-27-25(14-21)30(34)26(31(42-27)44-17-23(35)18-44)13-20-3-7-24(8-4-20)45-12-2-11-41-45/h2-12,14-16,19,23,46H,13,17-18H2,1H3
InChIKeyJKGCEMOOAWDTOU-UHFFFAOYSA-N
MW648.06 g/mol
LogP6.25
Rot. Bonds7

About [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006273) has the molecular formula C33H26ClF4N7O and a molecular weight of 648.06 g/mol. Its IUPAC name is [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006273
Molecular FormulaC33H26ClF4N7O
Molecular Weight648.06 g/mol
Exact Mass647.18
IUPAC Name[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H26ClF4N7O/c1-43-19-39-16-29(43)32(46,22-6-10-28(40-15-22)33(36,37)38)21-5-9-27-25(14-21)30(34)26(31(42-27)44-17-23(35)18-44)13-20-3-7-24(8-4-20)45-12-2-11-41-45/h2-12,14-16,19,23,46H,13,17-18H2,1H3
InChIKeyJKGCEMOOAWDTOU-UHFFFAOYSA-N
XLogP6.25
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006273) is [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is JKGCEMOOAWDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF4N7O/c1-43-19-39-16-29(43)32(46,22-6-10-28(40-15-22)33(36,37)38)21-5-9-27-25(14-21)30(34)26(31(42-27)44-17-23(35)18-44)13-20-3-7-24(8-4-20)45-12-2-11-41-45/h2-12,14-16,19,23,46H,13,17-18H2,1H3.
What are the key properties of [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 648.06 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(3-fluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).