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

C27H30F2N6O3 — CID 68728390

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

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate (PubChem CID 68728390) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
• PubChem CID: 68728390
• Molecular Formula: C27H30F2N6O3
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
• SMILES: CC1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H30F2N6O3/c1-17-15-34(12-13-35(17)25(36)20-6-9-27(28,29)10-7-20)24-22-14-31-11-8-21(22)23(32-33-24)19-4-2-18(3-5-19)16-38-26(30)37/h2-5,8,11,14,17,20H,6-7,9-10,12-13,15-16H2,1H3,(H2,30,37)
• InChIKey: DCSUHBQSVVTQTM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate (CID 68728390) is [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 [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate?

The canonical SMILES for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate is CC1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.

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

The InChIKey is DCSUHBQSVVTQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-17-15-34(12-13-35(17)25(36)20-6-9-27(28,29)10-7-20)24-22-14-31-11-8-21(22)23(32-33-24)19-4-2-18(3-5-19)16-38-26(30)37/h2-5,8,11,14,17,20H,6-7,9-10,12-13,15-16H2,1H3,(H2,30,37).

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

[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 524.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 68728390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).