7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C48H51F8N9O — CID 167227418

IUPAC7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCOC[C@@H]5C)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C48H51F8N9O/c1-27-24-66-21-20-65(27)33-13-14-36-31(5)60-62-45(38(36)23-33)59-42(35-9-7-11-41(29(35)3)48(54,55)56)16-17-43-37-15-12-32(64-19-18-57-25-46(49,50)26-64)22-39(37)44(63-61-43)58-30(4)34-8-6-10-40(28(34)2)47(51,52)53/h6-15,22-23,27,30,42,57H,16-21,24-26H2,1-5H3,(H,58,63)(H,59,62)/t27-,30+,42+/m0/s1
InChIKeyZGUNAHGRGBCDOM-XUOVEKRASA-N
MW921.98 g/mol
LogP10.76
Rot. Bonds11

About 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 167227418) has the molecular formula C48H51F8N9O and a molecular weight of 921.98 g/mol. Its IUPAC name is 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID167227418
Molecular FormulaC48H51F8N9O
Molecular Weight921.98 g/mol
Exact Mass921.41
IUPAC Name7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCOC[C@@H]5C)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C48H51F8N9O/c1-27-24-66-21-20-65(27)33-13-14-36-31(5)60-62-45(38(36)23-33)59-42(35-9-7-11-41(29(35)3)48(54,55)56)16-17-43-37-15-12-32(64-19-18-57-25-46(49,50)26-64)22-39(37)44(63-61-43)58-30(4)34-8-6-10-40(28(34)2)47(51,52)53/h6-15,22-23,27,30,42,57H,16-21,24-26H2,1-5H3,(H,58,63)(H,59,62)/t27-,30+,42+/m0/s1
InChIKeyZGUNAHGRGBCDOM-XUOVEKRASA-N
XLogP10.76
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.98
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 167227418) is 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCOC[C@@H]5C)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is ZGUNAHGRGBCDOM-XUOVEKRASA-N. The full InChI is InChI=1S/C48H51F8N9O/c1-27-24-66-21-20-65(27)33-13-14-36-31(5)60-62-45(38(36)23-33)59-42(35-9-7-11-41(29(35)3)48(54,55)56)16-17-43-37-15-12-32(64-19-18-57-25-46(49,50)26-64)22-39(37)44(63-61-43)58-30(4)34-8-6-10-40(28(34)2)47(51,52)53/h6-15,22-23,27,30,42,57H,16-21,24-26H2,1-5H3,(H,58,63)(H,59,62)/t27-,30+,42+/m0/s1.
What are the key properties of 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 921.98 g/mol, XLogP of 10.76, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,6-difluoro-1,4-diazepan-1-yl)-4-[(3R)-3-[[4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-yl]amino]-3-[2-methyl-3-(trifluoromethyl)phenyl]propyl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 167227418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).