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

C33H25ClF5N7O — CID 118006438

IUPAC[4-chloro-2-(3,3-difluoroazetidin-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)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H25ClF5N7O/c1-44-19-40-16-28(44)32(47,22-6-10-27(41-15-22)33(37,38)39)21-5-9-26-24(14-21)29(34)25(30(43-26)45-17-31(35,36)18-45)13-20-3-7-23(8-4-20)46-12-2-11-42-46/h2-12,14-16,19,47H,13,17-18H2,1H3
InChIKeyTUHGSXQGQGYQBI-UHFFFAOYSA-N
MW666.05 g/mol
LogP6.55
Rot. Bonds7

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

[4-chloro-2-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006438) has the molecular formula C33H25ClF5N7O and a molecular weight of 666.05 g/mol. Its IUPAC name is [4-chloro-2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006438
Molecular FormulaC33H25ClF5N7O
Molecular Weight666.05 g/mol
Exact Mass665.17
IUPAC Name[4-chloro-2-(3,3-difluoroazetidin-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)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H25ClF5N7O/c1-44-19-40-16-28(44)32(47,22-6-10-27(41-15-22)33(37,38)39)21-5-9-26-24(14-21)29(34)25(30(43-26)45-17-31(35,36)18-45)13-20-3-7-23(8-4-20)46-12-2-11-42-46/h2-12,14-16,19,47H,13,17-18H2,1H3
InChIKeyTUHGSXQGQGYQBI-UHFFFAOYSA-N
XLogP6.55
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.05
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-chloro-2-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006438) is [4-chloro-2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-2-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is TUHGSXQGQGYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF5N7O/c1-44-19-40-16-28(44)32(47,22-6-10-27(41-15-22)33(37,38)39)21-5-9-26-24(14-21)29(34)25(30(43-26)45-17-31(35,36)18-45)13-20-3-7-23(8-4-20)46-12-2-11-42-46/h2-12,14-16,19,47H,13,17-18H2,1H3.
What are the key properties of [4-chloro-2-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(3,3-difluoroazetidin-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 666.05 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(3,3-difluoroazetidin-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 118006438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).