(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

C22H23F3N6O3 — CID 175455337

About (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid

(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 175455337) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
• PubChem CID: 175455337
• Molecular Formula: C22H23F3N6O3
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.18
• IUPAC Name: (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
• SMILES: CC(Nc1n[nH]c(=O)c2cnc([C@H]3CCCN(C(=O)O)C3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H23F3N6O3/c1-11(13-5-14(22(23,24)25)7-15(26)6-13)28-19-16-8-18(27-9-17(16)20(32)30-29-19)12-3-2-4-31(10-12)21(33)34/h5-9,11-12H,2-4,10,26H2,1H3,(H,28,29)(H,30,32)(H,33,34)/t11?,12-/m0/s1
• InChIKey: PPTVLILBIZMUFB-KIYNQFGBSA-N
• XLogP: 3.95
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid (CID 175455337) is (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is CC(Nc1n[nH]c(=O)c2cnc([C@H]3CCCN(C(=O)O)C3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

The InChIKey is PPTVLILBIZMUFB-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-11(13-5-14(22(23,24)25)7-15(26)6-13)28-19-16-8-18(27-9-17(16)20(32)30-29-19)12-3-2-4-31(10-12)21(33)34/h5-9,11-12H,2-4,10,26H2,1H3,(H,28,29)(H,30,32)(H,33,34)/t11?,12-/m0/s1.

What are the key properties of (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid?

(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 476.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).