[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C32H25ClF3N5O — CID 118012442

IUPAC[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccccc2)c1
InChIInChI=1S/C32H25ClF3N5O/c1-40-13-12-21(18-40)30-25(14-20-6-4-3-5-7-20)29(33)24-15-22(8-10-26(24)39-30)31(42,28-17-37-19-41(28)2)23-9-11-27(38-16-23)32(34,35)36/h3-13,15-19,42H,14H2,1-2H3
InChIKeyLRYNDLCJPITSJP-UHFFFAOYSA-N
MW588.03 g/mol
LogP6.92
Rot. Bonds6

About [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118012442) has the molecular formula C32H25ClF3N5O and a molecular weight of 588.03 g/mol. Its IUPAC name is [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118012442
Molecular FormulaC32H25ClF3N5O
Molecular Weight588.03 g/mol
Exact Mass587.17
IUPAC Name[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccccc2)c1
InChIInChI=1S/C32H25ClF3N5O/c1-40-13-12-21(18-40)30-25(14-20-6-4-3-5-7-20)29(33)24-15-22(8-10-26(24)39-30)31(42,28-17-37-19-41(28)2)23-9-11-27(38-16-23)32(34,35)36/h3-13,15-19,42H,14H2,1-2H3
InChIKeyLRYNDLCJPITSJP-UHFFFAOYSA-N
XLogP6.92
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118012442) is [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1ccc(-c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccccc2)c1.
What is the InChIKey of [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is LRYNDLCJPITSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O/c1-40-13-12-21(18-40)30-25(14-20-6-4-3-5-7-20)29(33)24-15-22(8-10-26(24)39-30)31(42,28-17-37-19-41(28)2)23-9-11-27(38-16-23)32(34,35)36/h3-13,15-19,42H,14H2,1-2H3.
What are the key properties of [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 588.03 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4-chloro-2-(1-methylpyrrol-3-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118012442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).