2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one

C48H50F6N12O2 — CID 170112743

About 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one

2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 170112743) has the molecular formula C48H50F6N12O2 and a molecular weight of 941.00 g/mol. Its IUPAC name is 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 170112743
• Molecular Formula: C48H50F6N12O2
• Molecular Weight: 941.00 g/mol
• Exact Mass: 940.41
• IUPAC Name: 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: Cc1nnc(N[C@H](C)c2ccc(Cc3nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c4cc(N5CCC6(CCN(C)C6=O)CC5)cnc34)c(C(F)(F)F)c2)c2cc(N3CCN(C)C(=O)C3)cnc12
• InChI: InChI=1S/C48H50F6N12O2/c1-27(30-7-6-8-33(19-30)47(49,50)51)57-44-37-22-34(65-15-12-46(13-16-65)11-14-64(5)45(46)68)24-56-42(37)39(60-62-44)21-32-10-9-31(20-38(32)48(52,53)54)28(2)58-43-36-23-35(25-55-41(36)29(3)59-61-43)66-18-17-63(4)40(67)26-66/h6-10,19-20,22-25,27-28H,11-18,21,26H2,1-5H3,(H,57,62)(H,58,61)/t27-,28-/m1/s1
• InChIKey: KVMUYFHTMARLFU-VSGBNLITSA-N
• XLogP: 8.37
• TPSA: 148.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.00
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 170112743) is 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1nnc(N[C@H](C)c2ccc(Cc3nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c4cc(N5CCC6(CCN(C)C6=O)CC5)cnc34)c(C(F)(F)F)c2)c2cc(N3CCN(C)C(=O)C3)cnc12.

What is the InChIKey of 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is KVMUYFHTMARLFU-VSGBNLITSA-N. The full InChI is InChI=1S/C48H50F6N12O2/c1-27(30-7-6-8-33(19-30)47(49,50)51)57-44-37-22-34(65-15-12-46(13-16-65)11-14-64(5)45(46)68)24-56-42(37)39(60-62-44)21-32-10-9-31(20-38(32)48(52,53)54)28(2)58-43-36-23-35(25-55-41(36)29(3)59-61-43)66-18-17-63(4)40(67)26-66/h6-10,19-20,22-25,27-28H,11-18,21,26H2,1-5H3,(H,57,62)(H,58,61)/t27-,28-/m1/s1.

What are the key properties of 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one?

2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 941.00 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-8-[8-[[4-[(1R)-1-[[8-methyl-3-(4-methyl-3-oxopiperazin-1-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 170112743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).