N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H11ClF6N6O2 — CID 176517941

About N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 176517941) has the molecular formula C24H11ClF6N6O2 and a molecular weight of 564.83 g/mol. Its IUPAC name is N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 176517941
• Molecular Formula: C24H11ClF6N6O2
• Molecular Weight: 564.83 g/mol
• Exact Mass: 564.05
• IUPAC Name: N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C=C1NC=Cc2c1cccc2-n1ncc(C(=O)Nc2cnc3cc(C(F)(F)F)nc(Cl)c3c2)c1C(F)(F)F
• InChI: InChI=1S/C24H11ClF6N6O2/c25-21-14-6-11(8-33-16(14)7-19(36-21)23(26,27)28)35-22(39)15-9-34-37(20(15)24(29,30)31)18-3-1-2-12-13(18)4-5-32-17(12)10-38/h1-9,32H,(H,35,39)
• InChIKey: YELPEHINKSREQM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 176517941) is N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C=C1NC=Cc2c1cccc2-n1ncc(C(=O)Nc2cnc3cc(C(F)(F)F)nc(Cl)c3c2)c1C(F)(F)F.

What is the InChIKey of N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is YELPEHINKSREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11ClF6N6O2/c25-21-14-6-11(8-33-16(14)7-19(36-21)23(26,27)28)35-22(39)15-9-34-37(20(15)24(29,30)31)18-3-1-2-12-13(18)4-5-32-17(12)10-38/h1-9,32H,(H,35,39).

What are the key properties of N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 564.83 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).