N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H17F6N5O4 — CID 156601140

IUPACN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCOc1ncc(C(F)(F)F)cc1NC(=O)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F
InChIInChI=1S/C23H17F6N5O4/c1-37-7-8-38-21-16(9-12(10-31-21)22(24,25)26)33-20(36)15-11-32-34(18(15)23(27,28)29)17-4-2-3-14-13(17)5-6-30-19(14)35/h2-6,9-11,14H,7-8H2,1H3,(H,33,36)
InChIKeyVJAQLTRWXWUMBG-UHFFFAOYSA-N
MW541.41 g/mol
LogP4.16
Rot. Bonds7

About N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 156601140) has the molecular formula C23H17F6N5O4 and a molecular weight of 541.41 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID156601140
Molecular FormulaC23H17F6N5O4
Molecular Weight541.41 g/mol
Exact Mass541.12
IUPAC NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCOc1ncc(C(F)(F)F)cc1NC(=O)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F
InChIInChI=1S/C23H17F6N5O4/c1-37-7-8-38-21-16(9-12(10-31-21)22(24,25)26)33-20(36)15-11-32-34(18(15)23(27,28)29)17-4-2-3-14-13(17)5-6-30-19(14)35/h2-6,9-11,14H,7-8H2,1H3,(H,33,36)
InChIKeyVJAQLTRWXWUMBG-UHFFFAOYSA-N
XLogP4.16
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide 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 N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 156601140) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COCCOc1ncc(C(F)(F)F)cc1NC(=O)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VJAQLTRWXWUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O4/c1-37-7-8-38-21-16(9-12(10-31-21)22(24,25)26)33-20(36)15-11-32-34(18(15)23(27,28)29)17-4-2-3-14-13(17)5-6-30-19(14)35/h2-6,9-11,14H,7-8H2,1H3,(H,33,36).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 541.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 156601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).