(3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
C64H64F9N17O — CID 156526943
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
SMILESCc1c([C@H](Nc2nnc(N[C@@H](Nc3nncc4ccc(N5CCNCC5)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CC[C@H]5NC[C@H]54)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@@H](O)C4)ccc23)cccc1C(F)(F)F
InChIInChI=1S/C64H64F9N17O/c1-33-41(7-4-10-49(33)62(65,66)67)54(74)78-60-47-28-38(89-23-19-40(91)32-89)15-17-44(47)57(84-86-60)80-56(43-9-6-12-51(35(43)3)64(71,72)73)82-61-48-29-39(90-24-20-52-53(90)31-76-52)16-18-45(48)58(85-87-61)79-55(42-8-5-11-50(34(42)2)63(68,69)70)81-59-46-27-37(88-25-21-75-22-26-88)14-13-36(46)30-77-83-59/h4-18,27-30,40,52-56,75-76,91H,19-26,31-32,74H2,1-3H3,(H,78,86)(H,79,85)(H,80,84)(H,81,83)(H,82,87)/t40-,52-,53-,54+,55+,56+/m1/s1
InChIKeyFALHTTZDJCJFON-OCDJWREUSA-N
MW1258.32 g/mol
LogP11.54
Rot. Bonds16
About (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
(3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol (PubChem CID 156526943) has the molecular formula C64H64F9N17O and a molecular weight of 1258.32 g/mol. Its IUPAC name is (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol.
Molecular Properties
| Compound Name | (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol |
|---|---|
| PubChem CID | 156526943 |
| Molecular Formula | C64H64F9N17O |
| Molecular Weight | 1258.32 g/mol |
| Exact Mass | 1257.53 |
| IUPAC Name | (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol |
| SMILES | Cc1c([C@H](Nc2nnc(N[C@@H](Nc3nncc4ccc(N5CCNCC5)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CC[C@H]5NC[C@H]54)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@@H](O)C4)ccc23)cccc1C(F)(F)F |
| InChI | InChI=1S/C64H64F9N17O/c1-33-41(7-4-10-49(33)62(65,66)67)54(74)78-60-47-28-38(89-23-19-40(91)32-89)15-17-44(47)57(84-86-60)80-56(43-9-6-12-51(35(43)3)64(71,72)73)82-61-48-29-39(90-24-20-52-53(90)31-76-52)16-18-45(48)58(85-87-61)79-55(42-8-5-11-50(34(42)2)63(68,69)70)81-59-46-27-37(88-25-21-75-22-26-88)14-13-36(46)30-77-83-59/h4-18,27-30,40,52-56,75-76,91H,19-26,31-32,74H2,1-3H3,(H,78,86)(H,79,85)(H,80,84)(H,81,83)(H,82,87)/t40-,52-,53-,54+,55+,56+/m1/s1 |
| InChIKey | FALHTTZDJCJFON-OCDJWREUSA-N |
| XLogP | 11.54 |
| TPSA | 217.52 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1258.32 |
| LogP ≤ 5 | 11.54 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol (CID 156526943) is (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol is Cc1c([C@H](Nc2nnc(N[C@@H](Nc3nncc4ccc(N5CCNCC5)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CC[C@H]5NC[C@H]54)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@@H](O)C4)ccc23)cccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The InChIKey is FALHTTZDJCJFON-OCDJWREUSA-N. The full InChI is InChI=1S/C64H64F9N17O/c1-33-41(7-4-10-49(33)62(65,66)67)54(74)78-60-47-28-38(89-23-19-40(91)32-89)15-17-44(47)57(84-86-60)80-56(43-9-6-12-51(35(43)3)64(71,72)73)82-61-48-29-39(90-24-20-52-53(90)31-76-52)16-18-45(48)58(85-87-61)79-55(42-8-5-11-50(34(42)2)63(68,69)70)81-59-46-27-37(88-25-21-75-22-26-88)14-13-36(46)30-77-83-59/h4-18,27-30,40,52-56,75-76,91H,19-26,31-32,74H2,1-3H3,(H,78,86)(H,79,85)(H,80,84)(H,81,83)(H,82,87)/t40-,52-,53-,54+,55+,56+/m1/s1.
What are the key properties of (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
(3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol has a molecular weight of 1258.32 g/mol, XLogP of 11.54, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(S)-[[7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-[[(R)-[2-methyl-3-(trifluoromethyl)phenyl]-[(7-piperazin-1-ylphthalazin-1-yl)amino]methyl]amino]phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156526943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156526943 — identifiers, structure, computed properties (public domain)
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