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

C33H27ClF3N7O2 — CID 118006186

IUPAC1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(O)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H27ClF3N7O2/c1-42-19-38-16-29(42)32(46,22-6-10-28(39-15-22)33(35,36)37)21-5-9-27-25(14-21)30(34)26(31(41-27)43-17-24(45)18-43)13-20-3-7-23(8-4-20)44-12-2-11-40-44/h2-12,14-16,19,24,45-46H,13,17-18H2,1H3
InChIKeyNBWBLSIOTSWBIZ-UHFFFAOYSA-N
MW646.07 g/mol
LogP5.28
Rot. Bonds7

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

1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol (PubChem CID 118006186) has the molecular formula C33H27ClF3N7O2 and a molecular weight of 646.07 g/mol. Its IUPAC name is 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol
PubChem CID118006186
Molecular FormulaC33H27ClF3N7O2
Molecular Weight646.07 g/mol
Exact Mass645.19
IUPAC Name1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(O)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C33H27ClF3N7O2/c1-42-19-38-16-29(42)32(46,22-6-10-28(39-15-22)33(35,36)37)21-5-9-27-25(14-21)30(34)26(31(41-27)43-17-24(45)18-43)13-20-3-7-23(8-4-20)44-12-2-11-40-44/h2-12,14-16,19,24,45-46H,13,17-18H2,1H3
InChIKeyNBWBLSIOTSWBIZ-UHFFFAOYSA-N
XLogP5.28
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol (CID 118006186) is 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CC(O)C3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol?
The InChIKey is NBWBLSIOTSWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N7O2/c1-42-19-38-16-29(42)32(46,22-6-10-28(39-15-22)33(35,36)37)21-5-9-27-25(14-21)30(34)26(31(41-27)43-17-24(45)18-43)13-20-3-7-23(8-4-20)44-12-2-11-40-44/h2-12,14-16,19,24,45-46H,13,17-18H2,1H3.
What are the key properties of 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol?
1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol has a molecular weight of 646.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol is sourced from PubChem (CID 118006186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).