N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H25F3N6O4 — CID 53470020

About N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470020) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53470020
• Molecular Formula: C22H25F3N6O4
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccnn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N6O2.C2HF3O2/c27-18(17-7-4-10-23-24-17)21-11-14-25-12-8-20(9-13-25)19(28)22-15-26(20)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-7,10H,8-9,11-15H2,(H,21,27)(H,22,28);(H,6,7)
• InChIKey: OIXQXUPGDHHNKT-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53470020) is N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccnn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OIXQXUPGDHHNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.C2HF3O2/c27-18(17-7-4-10-23-24-17)21-11-14-25-12-8-20(9-13-25)19(28)22-15-26(20)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-7,10H,8-9,11-15H2,(H,21,27)(H,22,28);(H,6,7).

What are the key properties of N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).