6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile

C29H29F3N6O2 — CID 129034246

IUPAC6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N6O2/c1-18-4-5-21(14-35-18)28(39,26-15-34-17-37(26)2)20-6-7-25-22(12-20)23(13-33)24(27(36-25)40-3)16-38-10-8-19(9-11-38)29(30,31)32/h4-7,12,14-15,17,19,39H,8-11,16H2,1-3H3
InChIKeyGLPWVOOIKHJRDD-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.61
Rot. Bonds6

About 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile

6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (PubChem CID 129034246) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
PubChem CID129034246
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N6O2/c1-18-4-5-21(14-35-18)28(39,26-15-34-17-37(26)2)20-6-7-25-22(12-20)23(13-33)24(27(36-25)40-3)16-38-10-8-19(9-11-38)29(30,31)32/h4-7,12,14-15,17,19,39H,8-11,16H2,1-3H3
InChIKeyGLPWVOOIKHJRDD-UHFFFAOYSA-N
XLogP4.61
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (CID 129034246) is 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The InChIKey is GLPWVOOIKHJRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-18-4-5-21(14-35-18)28(39,26-15-34-17-37(26)2)20-6-7-25-22(12-20)23(13-33)24(27(36-25)40-3)16-38-10-8-19(9-11-38)29(30,31)32/h4-7,12,14-15,17,19,39H,8-11,16H2,1-3H3.
What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile has a molecular weight of 550.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 129034246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).