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

C29H26F3N7O2 — CID 129314747

IUPAC6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C#N)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H26F3N7O2/c1-38-17-35-15-26(38)28(40,20-3-5-21(12-33)36-14-20)19-4-6-25-22(11-19)23(13-34)24(27(37-25)41-2)16-39-9-7-18(8-10-39)29(30,31)32/h3-6,11,14-15,17-18,40H,7-10,16H2,1-2H3
InChIKeyOEVCBGMFXZKHJB-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.17
Rot. Bonds6

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

6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (PubChem CID 129314747) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
PubChem CID129314747
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C#N)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H26F3N7O2/c1-38-17-35-15-26(38)28(40,20-3-5-21(12-33)36-14-20)19-4-6-25-22(11-19)23(13-34)24(27(37-25)41-2)16-39-9-7-18(8-10-39)29(30,31)32/h3-6,11,14-15,17-18,40H,7-10,16H2,1-2H3
InChIKeyOEVCBGMFXZKHJB-UHFFFAOYSA-N
XLogP4.17
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile (CID 129314747) is 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C#N)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
The InChIKey is OEVCBGMFXZKHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-38-17-35-15-26(38)28(40,20-3-5-21(12-33)36-14-20)19-4-6-25-22(11-19)23(13-34)24(27(37-25)41-2)16-39-9-7-18(8-10-39)29(30,31)32/h3-6,11,14-15,17-18,40H,7-10,16H2,1-2H3.
What are the key properties of 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile?
6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile has a molecular weight of 561.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-cyano-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 129314747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).