5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

C51H51F3N14O2 — CID 169194891

About 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194891) has the molecular formula C51H51F3N14O2 and a molecular weight of 949.06 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

• Compound Name: 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
• PubChem CID: 169194891
• Molecular Formula: C51H51F3N14O2
• Molecular Weight: 949.06 g/mol
• Exact Mass: 948.43
• IUPAC Name: 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
• SMILES: Cc1c(-c2ccn(C)n2)cccc1[C@@H](C)Nc1nnc(CCn2nc(C(F)(F)F)cc2-c2cccc([C@@H](C)Nc3nnc(C)c4cc5c(cc34)n(C)c(=O)n5C)c2C)c2cc3c(cc12)n(C)c(=O)n3C
• InChI: InChI=1S/C51H51F3N14O2/c1-26-31(13-11-15-33(26)40-17-19-63(6)61-40)28(3)56-48-38-24-45-43(65(8)50(70)67(45)10)22-36(38)39(58-60-48)18-20-68-41(25-46(62-68)51(52,53)54)34-16-12-14-32(27(34)2)29(4)55-47-37-23-44-42(64(7)49(69)66(44)9)21-35(37)30(5)57-59-47/h11-17,19,21-25,28-29H,18,20H2,1-10H3,(H,55,59)(H,56,60)/t28-,29-/m1/s1
• InChIKey: LDCWBEVMCDMCMA-FQLXRVMXSA-N
• XLogP: 8.75
• TPSA: 165.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.06
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?

The IUPAC name of 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (CID 169194891) is 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.

What is the SMILES notation for 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?

The canonical SMILES for 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is Cc1c(-c2ccn(C)n2)cccc1[C@@H](C)Nc1nnc(CCn2nc(C(F)(F)F)cc2-c2cccc([C@@H](C)Nc3nnc(C)c4cc5c(cc34)n(C)c(=O)n5C)c2C)c2cc3c(cc12)n(C)c(=O)n3C.

What is the InChIKey of 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?

The InChIKey is LDCWBEVMCDMCMA-FQLXRVMXSA-N. The full InChI is InChI=1S/C51H51F3N14O2/c1-26-31(13-11-15-33(26)40-17-19-63(6)61-40)28(3)56-48-38-24-45-43(65(8)50(70)67(45)10)22-36(38)39(58-60-48)18-20-68-41(25-46(62-68)51(52,53)54)34-16-12-14-32(27(34)2)29(4)55-47-37-23-44-42(64(7)49(69)66(44)9)21-35(37)30(5)57-59-47/h11-17,19,21-25,28-29H,18,20H2,1-10H3,(H,55,59)(H,56,60)/t28-,29-/m1/s1.

What are the key properties of 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?

5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 949.06 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-[3-[1-[2-[1,3-dimethyl-5-[[(1R)-1-[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]ethyl]amino]-2-oxoimidazo[4,5-g]phthalazin-8-yl]ethyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).