[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C27H22ClF3N6O2 — CID 118014390

IUPAC[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCc1ncc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cn1
InChIInChI=1S/C27H22ClF3N6O2/c1-4-22-34-10-15(11-35-22)23-24(28)18-9-16(5-7-19(18)36-25(23)39-3)26(38,21-13-32-14-37(21)2)17-6-8-20(33-12-17)27(29,30)31/h5-14,38H,4H2,1-3H3
InChIKeyYCUBGNNLRIYLDJ-UHFFFAOYSA-N
MW554.96 g/mol
LogP5.35
Rot. Bonds6

About [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118014390) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118014390
Molecular FormulaC27H22ClF3N6O2
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCc1ncc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cn1
InChIInChI=1S/C27H22ClF3N6O2/c1-4-22-34-10-15(11-35-22)23-24(28)18-9-16(5-7-19(18)36-25(23)39-3)26(38,21-13-32-14-37(21)2)17-6-8-20(33-12-17)27(29,30)31/h5-14,38H,4H2,1-3H3
InChIKeyYCUBGNNLRIYLDJ-UHFFFAOYSA-N
XLogP5.35
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118014390) is [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCc1ncc(-c2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)cn1.
What is the InChIKey of [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is YCUBGNNLRIYLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c1-4-22-34-10-15(11-35-22)23-24(28)18-9-16(5-7-19(18)36-25(23)39-3)26(38,21-13-32-14-37(21)2)17-6-8-20(33-12-17)27(29,30)31/h5-14,38H,4H2,1-3H3.
What are the key properties of [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 554.96 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-ethylpyrimidin-5-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118014390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).