2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

C35H31F3N8O — CID 74221139

IUPAC2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C35H31F3N8O/c1-4-45(5-2)33-28(17-23-7-11-26(12-8-23)46-16-6-15-42-46)29(19-39)27-18-24(9-13-30(27)43-33)34(47,32-21-40-22-44(32)3)25-10-14-31(41-20-25)35(36,37)38/h6-16,18,20-22,47H,4-5,17H2,1-3H3
InChIKeyLAKFKZPLUGDRPT-UHFFFAOYSA-N
MW636.68 g/mol
LogP6.16
Rot. Bonds9

About 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (PubChem CID 74221139) has the molecular formula C35H31F3N8O and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
PubChem CID74221139
Molecular FormulaC35H31F3N8O
Molecular Weight636.68 g/mol
Exact Mass636.26
IUPAC Name2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C35H31F3N8O/c1-4-45(5-2)33-28(17-23-7-11-26(12-8-23)46-16-6-15-42-46)29(19-39)27-18-24(9-13-30(27)43-33)34(47,32-21-40-22-44(32)3)25-10-14-31(41-20-25)35(36,37)38/h6-16,18,20-22,47H,4-5,17H2,1-3H3
InChIKeyLAKFKZPLUGDRPT-UHFFFAOYSA-N
XLogP6.16
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The IUPAC name of 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (CID 74221139) is 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The canonical SMILES for 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is CCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The InChIKey is LAKFKZPLUGDRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N8O/c1-4-45(5-2)33-28(17-23-7-11-26(12-8-23)46-16-6-15-42-46)29(19-39)27-18-24(9-13-30(27)43-33)34(47,32-21-40-22-44(32)3)25-10-14-31(41-20-25)35(36,37)38/h6-16,18,20-22,47H,4-5,17H2,1-3H3.
What are the key properties of 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile has a molecular weight of 636.68 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 74221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).