tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C23H27F3N4O3 — CID 69182632

About tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 69182632) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• PubChem CID: 69182632
• Molecular Formula: C23H27F3N4O3
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• SMILES: CC1c2nnccc2CCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H27F3N4O3/c1-13-21-14(5-7-27-29-21)6-8-30(13)20(31)11-16(28-22(32)33-23(2,3)4)9-15-10-18(25)19(26)12-17(15)24/h5,7,10,12-13,16H,6,8-9,11H2,1-4H3,(H,28,32)/t13?,16-/m1/s1
• InChIKey: DQQOGODMYTZPQE-FQNRMIAFSA-N
• XLogP: 3.87
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 69182632) is tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC1c2nnccc2CCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The InChIKey is DQQOGODMYTZPQE-FQNRMIAFSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-13-21-14(5-7-27-29-21)6-8-30(13)20(31)11-16(28-22(32)33-23(2,3)4)9-15-10-18(25)19(26)12-17(15)24/h5,7,10,12-13,16H,6,8-9,11H2,1-4H3,(H,28,32)/t13?,16-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 464.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 69182632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).