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

C34H28ClF4N7O — CID 118012473

IUPAC[4-chloro-2-(3-fluoro-3-methylazetidin-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(C)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C34H28ClF4N7O/c1-32(36)18-45(19-32)31-26(14-21-4-8-24(9-5-21)46-13-3-12-42-46)30(35)25-15-22(6-10-27(25)43-31)33(47,29-17-40-20-44(29)2)23-7-11-28(41-16-23)34(37,38)39/h3-13,15-17,20,47H,14,18-19H2,1-2H3
InChIKeyVGMSKXJALHLZCD-UHFFFAOYSA-N
MW662.09 g/mol
LogP6.64
Rot. Bonds7

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

[4-chloro-2-(3-fluoro-3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118012473) has the molecular formula C34H28ClF4N7O and a molecular weight of 662.09 g/mol. Its IUPAC name is [4-chloro-2-(3-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118012473
Molecular FormulaC34H28ClF4N7O
Molecular Weight662.09 g/mol
Exact Mass661.20
IUPAC Name[4-chloro-2-(3-fluoro-3-methylazetidin-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(C)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C34H28ClF4N7O/c1-32(36)18-45(19-32)31-26(14-21-4-8-24(9-5-21)46-13-3-12-42-46)30(35)25-15-22(6-10-27(25)43-31)33(47,29-17-40-20-44(29)2)23-7-11-28(41-16-23)34(37,38)39/h3-13,15-17,20,47H,14,18-19H2,1-2H3
InChIKeyVGMSKXJALHLZCD-UHFFFAOYSA-N
XLogP6.64
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.09
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-chloro-2-(3-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118012473) is [4-chloro-2-(3-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-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(C)(F)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-2-(3-fluoro-3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is VGMSKXJALHLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF4N7O/c1-32(36)18-45(19-32)31-26(14-21-4-8-24(9-5-21)46-13-3-12-42-46)30(35)25-15-22(6-10-27(25)43-31)33(47,29-17-40-20-44(29)2)23-7-11-28(41-16-23)34(37,38)39/h3-13,15-17,20,47H,14,18-19H2,1-2H3.
What are the key properties of [4-chloro-2-(3-fluoro-3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(3-fluoro-3-methylazetidin-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 662.09 g/mol, XLogP of 6.64, 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-fluoro-3-methylazetidin-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 118012473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).