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

C31H38F2N6O3 — CID 68793604

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

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate (PubChem CID 68793604) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 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 N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate
• PubChem CID: 68793604
• Molecular Formula: C31H38F2N6O3
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.30
• IUPAC Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate
• SMILES: CC1CN(c2nnc(-c3ccc(COC(=O)NC(C)(C)C)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H38F2N6O3/c1-20-18-38(15-16-39(20)28(40)23-9-12-31(32,33)13-10-23)27-25-17-34-14-11-24(25)26(36-37-27)22-7-5-21(6-8-22)19-42-29(41)35-30(2,3)4/h5-8,11,14,17,20,23H,9-10,12-13,15-16,18-19H2,1-4H3,(H,35,41)
• InChIKey: JWCYELKFEXRQJL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.58
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 N-tert-butylcarbamate?

The IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate (CID 68793604) is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate.

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 N-tert-butylcarbamate?

The canonical SMILES for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate is CC1CN(c2nnc(-c3ccc(COC(=O)NC(C)(C)C)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 N-tert-butylcarbamate?

The InChIKey is JWCYELKFEXRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-20-18-38(15-16-39(20)28(40)23-9-12-31(32,33)13-10-23)27-25-17-34-14-11-24(25)26(36-37-27)22-7-5-21(6-8-22)19-42-29(41)35-30(2,3)4/h5-8,11,14,17,20,23H,9-10,12-13,15-16,18-19H2,1-4H3,(H,35,41).

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 N-tert-butylcarbamate?

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate has a molecular weight of 580.68 g/mol, XLogP of 5.58, 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 N-tert-butylcarbamate is sourced from PubChem (CID 68793604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).