[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol

C33H24ClF3N4O2 — CID 74220681

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3cccnc3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H24ClF3N4O2/c1-43-31-28(18-21-5-12-26(13-6-21)41-17-3-16-39-41)30(34)27-19-24(11-14-29(27)40-31)32(42,25-4-2-15-38-20-25)22-7-9-23(10-8-22)33(35,36)37/h2-17,19-20,42H,18H2,1H3
InChIKeyJMLXMIANXQQSCL-UHFFFAOYSA-N
MW601.03 g/mol
LogP7.37
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 74220681) has the molecular formula C33H24ClF3N4O2 and a molecular weight of 601.03 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
PubChem CID74220681
Molecular FormulaC33H24ClF3N4O2
Molecular Weight601.03 g/mol
Exact Mass600.15
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3cccnc3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H24ClF3N4O2/c1-43-31-28(18-21-5-12-26(13-6-21)41-17-3-16-39-41)30(34)27-19-24(11-14-29(27)40-31)32(42,25-4-2-15-38-20-25)22-7-9-23(10-8-22)33(35,36)37/h2-17,19-20,42H,18H2,1H3
InChIKeyJMLXMIANXQQSCL-UHFFFAOYSA-N
XLogP7.37
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.03
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol (CID 74220681) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3cccnc3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is JMLXMIANXQQSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N4O2/c1-43-31-28(18-21-5-12-26(13-6-21)41-17-3-16-39-41)30(34)27-19-24(11-14-29(27)40-31)32(42,25-4-2-15-38-20-25)22-7-9-23(10-8-22)33(35,36)37/h2-17,19-20,42H,18H2,1H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 601.03 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 74220681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).