N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide

C22H19F5N6O — CID 170544478

About N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide

N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide (PubChem CID 170544478) has the molecular formula C22H19F5N6O and a molecular weight of 478.43 g/mol. Its IUPAC name is N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide
• PubChem CID: 170544478
• Molecular Formula: C22H19F5N6O
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.15
• IUPAC Name: N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide
• SMILES: CN1CCc2cc(F)c(NN(NC(=O)c3cncnc3)c3c(F)cccc3C(F)(F)F)cc2C1
• InChI: InChI=1S/C22H19F5N6O/c1-32-6-5-13-7-18(24)19(8-14(13)11-32)30-33(31-21(34)15-9-28-12-29-10-15)20-16(22(25,26)27)3-2-4-17(20)23/h2-4,7-10,12,30H,5-6,11H2,1H3,(H,31,34)
• InChIKey: IQEQNQHQIAVUHP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide?

The IUPAC name of N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide (CID 170544478) is N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide.

What is the SMILES notation for N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide?

The canonical SMILES for N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide is CN1CCc2cc(F)c(NN(NC(=O)c3cncnc3)c3c(F)cccc3C(F)(F)F)cc2C1.

What is the InChIKey of N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide?

The InChIKey is IQEQNQHQIAVUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6O/c1-32-6-5-13-7-18(24)19(8-14(13)11-32)30-33(31-21(34)15-9-28-12-29-10-15)20-16(22(25,26)27)3-2-4-17(20)23/h2-4,7-10,12,30H,5-6,11H2,1H3,(H,31,34).

What are the key properties of N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide?

N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide has a molecular weight of 478.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N'-[2-fluoro-6-(trifluoromethyl)phenyl]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 170544478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).