(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol

C44H46F3N11OS — CID 156527508

IUPAC(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
SMILESCNCc1ccccc1-c1csc([C@H](Nc2nncc3ccc(N(C)C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@H](O)C4)ccc23)c1
InChIInChI=1S/C44H46F3N11OS/c1-25-32(10-7-11-37(25)44(45,46)47)39(48)51-42-36-20-30(58-17-16-31(59)23-58)14-15-34(36)40(55-56-42)52-43(38-18-28(24-60-38)33-9-6-5-8-26(33)21-49-2)53-41-35-19-29(57(3)4)13-12-27(35)22-50-54-41/h5-15,18-20,22,24,31,39,43,49,59H,16-17,21,23,48H2,1-4H3,(H,51,56)(H,52,55)(H,53,54)/t31-,39-,43-/m0/s1
InChIKeyBHEUYUOPPGNVCF-SGTKYGTCSA-N
MW833.99 g/mol
LogP8.28
Rot. Bonds13

About (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol

(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol (PubChem CID 156527508) has the molecular formula C44H46F3N11OS and a molecular weight of 833.99 g/mol. Its IUPAC name is (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
PubChem CID156527508
Molecular FormulaC44H46F3N11OS
Molecular Weight833.99 g/mol
Exact Mass833.36
IUPAC Name(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol
SMILESCNCc1ccccc1-c1csc([C@H](Nc2nncc3ccc(N(C)C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@H](O)C4)ccc23)c1
InChIInChI=1S/C44H46F3N11OS/c1-25-32(10-7-11-37(25)44(45,46)47)39(48)51-42-36-20-30(58-17-16-31(59)23-58)14-15-34(36)40(55-56-42)52-43(38-18-28(24-60-38)33-9-6-5-8-26(33)21-49-2)53-41-35-19-29(57(3)4)13-12-27(35)22-50-54-41/h5-15,18-20,22,24,31,39,43,49,59H,16-17,21,23,48H2,1-4H3,(H,51,56)(H,52,55)(H,53,54)/t31-,39-,43-/m0/s1
InChIKeyBHEUYUOPPGNVCF-SGTKYGTCSA-N
XLogP8.28
TPSA152.41 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500833.99
LogP ≤ 58.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol 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 (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol (CID 156527508) is (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol is CNCc1ccccc1-c1csc([C@H](Nc2nncc3ccc(N(C)C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC[C@H](O)C4)ccc23)c1.
What is the InChIKey of (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
The InChIKey is BHEUYUOPPGNVCF-SGTKYGTCSA-N. The full InChI is InChI=1S/C44H46F3N11OS/c1-25-32(10-7-11-37(25)44(45,46)47)39(48)51-42-36-20-30(58-17-16-31(59)23-58)14-15-34(36)40(55-56-42)52-43(38-18-28(24-60-38)33-9-6-5-8-26(33)21-49-2)53-41-35-19-29(57(3)4)13-12-27(35)22-50-54-41/h5-15,18-20,22,24,31,39,43,49,59H,16-17,21,23,48H2,1-4H3,(H,51,56)(H,52,55)(H,53,54)/t31-,39-,43-/m0/s1.
What are the key properties of (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol?
(3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol has a molecular weight of 833.99 g/mol, XLogP of 8.28, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(dimethylamino)phthalazin-1-yl]amino]-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156527508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).