5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile

C26H17ClF3N7O2 — CID 118005577

IUPAC5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cnc(C#N)nc1
InChIInChI=1S/C26H17ClF3N7O2/c1-37-13-32-12-20(37)25(38,16-4-6-19(33-11-16)26(28,29)30)15-3-5-18-17(7-15)23(27)22(24(36-18)39-2)14-9-34-21(8-31)35-10-14/h3-7,9-13,38H,1-2H3
InChIKeyZNOWAPXQJXGMSS-UHFFFAOYSA-N
MW551.92 g/mol
LogP4.66
Rot. Bonds5

About 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile

5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile (PubChem CID 118005577) has the molecular formula C26H17ClF3N7O2 and a molecular weight of 551.92 g/mol. Its IUPAC name is 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
PubChem CID118005577
Molecular FormulaC26H17ClF3N7O2
Molecular Weight551.92 g/mol
Exact Mass551.11
IUPAC Name5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cnc(C#N)nc1
InChIInChI=1S/C26H17ClF3N7O2/c1-37-13-32-12-20(37)25(38,16-4-6-19(33-11-16)26(28,29)30)15-3-5-18-17(7-15)23(27)22(24(36-18)39-2)14-9-34-21(8-31)35-10-14/h3-7,9-13,38H,1-2H3
InChIKeyZNOWAPXQJXGMSS-UHFFFAOYSA-N
XLogP4.66
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(4-chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(2,6-dimethylpyridin-3-yl)(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74221202
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-(2-methyl-4-pyridinyl)methanol
CID 74222221
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-quinolin-4-ylmethanol
CID 117869728
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1,2-dimethyl-1H-imidazol-5-yl)methanol
CID 118006127
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006492
[4-Chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethylpyridin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118022257
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(4-Chloro-2-methoxy-3-((4-(trifluoromethyl)piperidin-1-yl)methyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118022425
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethylpyridin-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118023081
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74220546
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile (CID 118005577) is 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cnc(C#N)nc1.
What is the InChIKey of 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile?
The InChIKey is ZNOWAPXQJXGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N7O2/c1-37-13-32-12-20(37)25(38,16-4-6-19(33-11-16)26(28,29)30)15-3-5-18-17(7-15)23(27)22(24(36-18)39-2)14-9-34-21(8-31)35-10-14/h3-7,9-13,38H,1-2H3.
What are the key properties of 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile?
5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 551.92 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118005577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).