[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C34H29ClF3N7O — CID 118006794

IUPAC[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(N3CCC3)nc12
InChIInChI=1S/C34H29ClF3N7O/c1-21-15-24(33(46,29-19-39-20-43(29)2)23-7-10-28(40-18-23)34(36,37)38)17-26-30(35)27(32(42-31(21)26)44-12-4-13-44)16-22-5-8-25(9-6-22)45-14-3-11-41-45/h3,5-11,14-15,17-20,46H,4,12-13,16H2,1-2H3
InChIKeyKVXGVMHWPDRHPI-UHFFFAOYSA-N
MW644.10 g/mol
LogP6.61
Rot. Bonds7

About [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006794) has the molecular formula C34H29ClF3N7O and a molecular weight of 644.10 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006794
Molecular FormulaC34H29ClF3N7O
Molecular Weight644.10 g/mol
Exact Mass643.21
IUPAC Name[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(N3CCC3)nc12
InChIInChI=1S/C34H29ClF3N7O/c1-21-15-24(33(46,29-19-39-20-43(29)2)23-7-10-28(40-18-23)34(36,37)38)17-26-30(35)27(32(42-31(21)26)44-12-4-13-44)16-22-5-8-25(9-6-22)45-14-3-11-41-45/h3,5-11,14-15,17-20,46H,4,12-13,16H2,1-2H3
InChIKeyKVXGVMHWPDRHPI-UHFFFAOYSA-N
XLogP6.61
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(azetidin-1-yl)-4-chloro-8-methyl-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 [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006794) is [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(N3CCC3)nc12.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is KVXGVMHWPDRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF3N7O/c1-21-15-24(33(46,29-19-39-20-43(29)2)23-7-10-28(40-18-23)34(36,37)38)17-26-30(35)27(32(42-31(21)26)44-12-4-13-44)16-22-5-8-25(9-6-22)45-14-3-11-41-45/h3,5-11,14-15,17-20,46H,4,12-13,16H2,1-2H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 644.10 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).