methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate

C21H14F3N5O3 — CID 175593790

IUPACmethyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nn(-c3cncc4ccccc34)c(C(F)(F)F)c2C(N)=O)ccn1
InChIInChI=1S/C21H14F3N5O3/c1-32-20(31)14-8-11(6-7-27-14)17-16(19(25)30)18(21(22,23)24)29(28-17)15-10-26-9-12-4-2-3-5-13(12)15/h2-10H,1H3,(H2,25,30)
InChIKeyHQCODTAIJVUHRS-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate

methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate (PubChem CID 175593790) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate
PubChem CID175593790
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Namemethyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nn(-c3cncc4ccccc34)c(C(F)(F)F)c2C(N)=O)ccn1
InChIInChI=1S/C21H14F3N5O3/c1-32-20(31)14-8-11(6-7-27-14)17-16(19(25)30)18(21(22,23)24)29(28-17)15-10-26-9-12-4-2-3-5-13(12)15/h2-10H,1H3,(H2,25,30)
InChIKeyHQCODTAIJVUHRS-UHFFFAOYSA-N
XLogP3.39
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate (CID 175593790) is methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nn(-c3cncc4ccccc34)c(C(F)(F)F)c2C(N)=O)ccn1.
What is the InChIKey of methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate?
The InChIKey is HQCODTAIJVUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-32-20(31)14-8-11(6-7-27-14)17-16(19(25)30)18(21(22,23)24)29(28-17)15-10-26-9-12-4-2-3-5-13(12)15/h2-10H,1H3,(H2,25,30).
What are the key properties of methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate?
methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-carbamoyl-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 175593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).