3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

C23H25F3N6O3 — CID 175762869

About 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 175762869) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
• PubChem CID: 175762869
• Molecular Formula: C23H25F3N6O3
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCCN(C(=O)O)C3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25F3N6O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)29-20-17-9-19(13-4-3-5-32(11-13)22(34)35)28-10-18(17)21(33)31(2)30-20/h6-10,12-13H,3-5,11,27H2,1-2H3,(H,29,30)(H,34,35)/t12-,13?/m1/s1
• InChIKey: TVHHAUYYNLGISZ-PZORYLMUSA-N
• XLogP: 3.96
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (CID 175762869) is 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is C[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCCN(C(=O)O)C3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The InChIKey is TVHHAUYYNLGISZ-PZORYLMUSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)29-20-17-9-19(13-4-3-5-32(11-13)22(34)35)28-10-18(17)21(33)31(2)30-20/h6-10,12-13H,3-5,11,27H2,1-2H3,(H,29,30)(H,34,35)/t12-,13?/m1/s1.

What are the key properties of 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 490.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175762869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).