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

C28H32F2N6O2 — CID 25227312

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

N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide (PubChem CID 25227312) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
• PubChem CID: 25227312
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(-c2nnc(N3CCN(C(=O)C4CCC(F)(F)CC4)[C@@H](C)C3)c3cnccc23)cc1
• InChI: InChI=1S/C28H32F2N6O2/c1-18-17-35(13-14-36(18)27(38)22-7-10-28(29,30)11-8-22)26-24-16-31-12-9-23(24)25(33-34-26)21-5-3-20(4-6-21)15-32-19(2)37/h3-6,9,12,16,18,22H,7-8,10-11,13-15,17H2,1-2H3,(H,32,37)/t18-/m0/s1
• InChIKey: PNVJXTBEJXGFRE-SFHVURJKSA-N
• XLogP: 4.19
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide (CID 25227312) is N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide.

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

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

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

The InChIKey is PNVJXTBEJXGFRE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-18-17-35(13-14-36(18)27(38)22-7-10-28(29,30)11-8-22)26-24-16-31-12-9-23(24)25(33-34-26)21-5-3-20(4-6-21)15-32-19(2)37/h3-6,9,12,16,18,22H,7-8,10-11,13-15,17H2,1-2H3,(H,32,37)/t18-/m0/s1.

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

N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide has a molecular weight of 522.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 25227312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).