methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

C28H32F2N6O3 — CID 70369605

About methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate

methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (PubChem CID 70369605) has the molecular formula C28H32F2N6O3 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• PubChem CID: 70369605
• Molecular Formula: C28H32F2N6O3
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.25
• IUPAC Name: methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
• SMILES: COC(=O)NCc1ccc(-c2nnc(N3CCN(C(=O)C4CCC(F)(F)CC4)C(C)C3)c3cnccc23)cc1
• InChI: InChI=1S/C28H32F2N6O3/c1-18-17-35(13-14-36(18)26(37)21-7-10-28(29,30)11-8-21)25-23-16-31-12-9-22(23)24(33-34-25)20-5-3-19(4-6-20)15-32-27(38)39-2/h3-6,9,12,16,18,21H,7-8,10-11,13-15,17H2,1-2H3,(H,32,38)
• InChIKey: UEAZCGIRMFRCLN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate (CID 70369605) is methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(-c2nnc(N3CCN(C(=O)C4CCC(F)(F)CC4)C(C)C3)c3cnccc23)cc1.

What is the InChIKey of methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

The InChIKey is UEAZCGIRMFRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3/c1-18-17-35(13-14-36(18)26(37)21-7-10-28(29,30)11-8-21)25-23-16-31-12-9-22(23)24(33-34-25)20-5-3-19(4-6-20)15-32-27(38)39-2/h3-6,9,12,16,18,21H,7-8,10-11,13-15,17H2,1-2H3,(H,32,38).

What are the key properties of methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate?

methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70369605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).