7-(6,6-difluoroazepan-4-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

C49H52F8N8O — CID 156526616

IUPAC7-(6,6-difluoroazepan-4-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(C4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C49H52F8N8O/c1-27-25-66-21-20-65(27)34-13-15-37-31(5)61-63-46(40(37)23-34)60-43(36-9-7-11-42(29(36)3)49(55,56)57)16-17-44-38-14-12-32(33-18-19-58-26-47(50,51)24-33)22-39(38)45(64-62-44)59-30(4)35-8-6-10-41(28(35)2)48(52,53)54/h6-15,22-23,27,30,33,43,58H,16-21,24-26H2,1-5H3,(H,59,64)(H,60,63)/t27-,30+,33?,43+/m0/s1
InChIKeyXPFNJHOPPVICOJ-LBFSGOJMSA-N
MW920.99 g/mol
LogP11.82
Rot. Bonds11

About 7-(6,6-difluoroazepan-4-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-difluoroazepan-4-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 156526616) has the molecular formula C49H52F8N8O and a molecular weight of 920.99 g/mol. Its IUPAC name is 7-(6,6-difluoroazepan-4-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-difluoroazepan-4-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 CID156526616
Molecular FormulaC49H52F8N8O
Molecular Weight920.99 g/mol
Exact Mass920.41
IUPAC Name7-(6,6-difluoroazepan-4-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(C4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C49H52F8N8O/c1-27-25-66-21-20-65(27)34-13-15-37-31(5)61-63-46(40(37)23-34)60-43(36-9-7-11-42(29(36)3)49(55,56)57)16-17-44-38-14-12-32(33-18-19-58-26-47(50,51)24-33)22-39(38)45(64-62-44)59-30(4)35-8-6-10-41(28(35)2)48(52,53)54/h6-15,22-23,27,30,33,43,58H,16-21,24-26H2,1-5H3,(H,59,64)(H,60,63)/t27-,30+,33?,43+/m0/s1
InChIKeyXPFNJHOPPVICOJ-LBFSGOJMSA-N
XLogP11.82
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.99
LogP ≤ 511.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(6,6-difluoroazepan-4-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

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Frequently Asked Questions

What is the IUPAC name of 7-(6,6-difluoroazepan-4-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-difluoroazepan-4-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 156526616) is 7-(6,6-difluoroazepan-4-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-difluoroazepan-4-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-difluoroazepan-4-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(C4CCNCC(F)(F)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-(6,6-difluoroazepan-4-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 XPFNJHOPPVICOJ-LBFSGOJMSA-N. The full InChI is InChI=1S/C49H52F8N8O/c1-27-25-66-21-20-65(27)34-13-15-37-31(5)61-63-46(40(37)23-34)60-43(36-9-7-11-42(29(36)3)49(55,56)57)16-17-44-38-14-12-32(33-18-19-58-26-47(50,51)24-33)22-39(38)45(64-62-44)59-30(4)35-8-6-10-41(28(35)2)48(52,53)54/h6-15,22-23,27,30,33,43,58H,16-21,24-26H2,1-5H3,(H,59,64)(H,60,63)/t27-,30+,33?,43+/m0/s1.
What are the key properties of 7-(6,6-difluoroazepan-4-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-difluoroazepan-4-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 920.99 g/mol, XLogP of 11.82, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,6-difluoroazepan-4-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 156526616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).