1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H18F3N9O — CID 134609747

IUPAC1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cnc(N)c4ccccc34)c2C(F)(F)F)c(C)nc1-n1nccn1
InChIInChI=1S/C23H18F3N9O/c1-12-9-17(13(2)32-21(12)35-29-7-8-30-35)33-22(36)16-10-31-34(19(16)23(24,25)26)18-11-28-20(27)15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H2,27,28)(H,33,36)
InChIKeyBPDHLYPFELUJPB-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.87
Rot. Bonds4

About 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609747) has the molecular formula C23H18F3N9O and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609747
Molecular FormulaC23H18F3N9O
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC Name1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cnc(N)c4ccccc34)c2C(F)(F)F)c(C)nc1-n1nccn1
InChIInChI=1S/C23H18F3N9O/c1-12-9-17(13(2)32-21(12)35-29-7-8-30-35)33-22(36)16-10-31-34(19(16)23(24,25)26)18-11-28-20(27)15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H2,27,28)(H,33,36)
InChIKeyBPDHLYPFELUJPB-UHFFFAOYSA-N
XLogP3.87
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-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 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609747) is 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3cnc(N)c4ccccc34)c2C(F)(F)F)c(C)nc1-n1nccn1.
What is the InChIKey of 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BPDHLYPFELUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N9O/c1-12-9-17(13(2)32-21(12)35-29-7-8-30-35)33-22(36)16-10-31-34(19(16)23(24,25)26)18-11-28-20(27)15-6-4-3-5-14(15)18/h3-11H,1-2H3,(H2,27,28)(H,33,36).
What are the key properties of 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-4-yl)-N-[2,5-dimethyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).