N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H15F3N6O2 — CID 134609930

IUPACN-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C22H15F3N6O2/c1-2-33-21-13(10-26)9-14(11-28-21)30-20(32)16-12-29-31(19(16)22(23,24)25)18-7-3-6-17-15(18)5-4-8-27-17/h3-9,11-12H,2H2,1H3,(H,30,32)
InChIKeyISXHTAQOKSEOFD-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.36
Rot. Bonds5

About N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609930) has the molecular formula C22H15F3N6O2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609930
Molecular FormulaC22H15F3N6O2
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC NameN-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C22H15F3N6O2/c1-2-33-21-13(10-26)9-14(11-28-21)30-20(32)16-12-29-31(19(16)22(23,24)25)18-7-3-6-17-15(18)5-4-8-27-17/h3-9,11-12H,2H2,1H3,(H,30,32)
InChIKeyISXHTAQOKSEOFD-UHFFFAOYSA-N
XLogP4.36
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609930) is N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ncc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cc1C#N.
What is the InChIKey of N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ISXHTAQOKSEOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O2/c1-2-33-21-13(10-26)9-14(11-28-21)30-20(32)16-12-29-31(19(16)22(23,24)25)18-7-3-6-17-15(18)5-4-8-27-17/h3-9,11-12H,2H2,1H3,(H,30,32).
What are the key properties of N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-6-ethoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).