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

C30H22ClF3N6O — CID 118006237

IUPAC(3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-n3cccn3)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C30H22ClF3N6O/c1-39-18-35-17-26(39)29(41,21-9-11-25(36-16-21)30(32,33)34)20-8-10-24-22(15-20)27(31)23(14-19-6-3-2-4-7-19)28(38-24)40-13-5-12-37-40/h2-13,15-18,41H,14H2,1H3
InChIKeyPSKGHVHLBCTQJI-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.10
Rot. Bonds6

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

(3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006237) has the molecular formula C30H22ClF3N6O and a molecular weight of 574.99 g/mol. Its IUPAC name is (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006237
Molecular FormulaC30H22ClF3N6O
Molecular Weight574.99 g/mol
Exact Mass574.15
IUPAC Name(3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-n3cccn3)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C30H22ClF3N6O/c1-39-18-35-17-26(39)29(41,21-9-11-25(36-16-21)30(32,33)34)20-8-10-24-22(15-20)27(31)23(14-19-6-3-2-4-7-19)28(38-24)40-13-5-12-37-40/h2-13,15-18,41H,14H2,1H3
InChIKeyPSKGHVHLBCTQJI-UHFFFAOYSA-N
XLogP6.10
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006237) is (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-n3cccn3)c(Cc3ccccc3)c(Cl)c2c1.
What is the InChIKey of (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is PSKGHVHLBCTQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N6O/c1-39-18-35-17-26(39)29(41,21-9-11-25(36-16-21)30(32,33)34)20-8-10-24-22(15-20)27(31)23(14-19-6-3-2-4-7-19)28(38-24)40-13-5-12-37-40/h2-13,15-18,41H,14H2,1H3.
What are the key properties of (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 574.99 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-chloro-2-pyrazol-1-ylquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).