[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C25H22ClF3N4O3 — CID 118022306

IUPAC[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1OCC1CC1
InChIInChI=1S/C25H22ClF3N4O3/c1-33-13-30-11-20(33)24(34,16-7-8-31-19(10-16)25(27,28)29)15-5-6-18-17(9-15)21(26)22(23(32-18)35-2)36-12-14-3-4-14/h5-11,13-14,34H,3-4,12H2,1-2H3
InChIKeyAELUDEDJORJIHJ-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.12
Rot. Bonds7

About [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 118022306) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID118022306
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1OCC1CC1
InChIInChI=1S/C25H22ClF3N4O3/c1-33-13-30-11-20(33)24(34,16-7-8-31-19(10-16)25(27,28)29)15-5-6-18-17(9-15)21(26)22(23(32-18)35-2)36-12-14-3-4-14/h5-11,13-14,34H,3-4,12H2,1-2H3
InChIKeyAELUDEDJORJIHJ-UHFFFAOYSA-N
XLogP5.12
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 118022306) is [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1OCC1CC1.
What is the InChIKey of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is AELUDEDJORJIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-33-13-30-11-20(33)24(34,16-7-8-31-19(10-16)25(27,28)29)15-5-6-18-17(9-15)21(26)22(23(32-18)35-2)36-12-14-3-4-14/h5-11,13-14,34H,3-4,12H2,1-2H3.
What are the key properties of [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 518.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 118022306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).