(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone

C25H25F5N6O — CID 68749740

About (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone

(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone (PubChem CID 68749740) has the molecular formula C25H25F5N6O and a molecular weight of 520.51 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 68749740
• Molecular Formula: C25H25F5N6O
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.20
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
• SMILES: CC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)N1CCC(F)(F)CC1
• InChI: InChI=1S/C25H25F5N6O/c1-16-15-35(12-13-36(16)23(37)34-10-7-24(26,27)8-11-34)22-20-14-31-9-6-19(20)21(32-33-22)17-2-4-18(5-3-17)25(28,29)30/h2-6,9,14,16H,7-8,10-13,15H2,1H3
• InChIKey: FVNJIUAYHFNRDH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 65.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone (CID 68749740) is (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone is CC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)N1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?

The InChIKey is FVNJIUAYHFNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6O/c1-16-15-35(12-13-36(16)23(37)34-10-7-24(26,27)8-11-34)22-20-14-31-9-6-19(20)21(32-33-22)17-2-4-18(5-3-17)25(28,29)30/h2-6,9,14,16H,7-8,10-13,15H2,1H3.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone?

(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone has a molecular weight of 520.51 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 68749740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).