(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide

C28H25FN6O — CID 58379072

IUPAC(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C[C@H](C)N1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C28H25FN6O/c1-18-16-34(17-19(2)35(18)28(36)31-23-13-7-20(15-30)8-14-23)27-25-6-4-3-5-24(25)26(32-33-27)21-9-11-22(29)12-10-21/h3-14,18-19H,16-17H2,1-2H3,(H,31,36)/t18-,19+
InChIKeyAJFJMQBYHPMOLK-KDURUIRLSA-N
MW480.55 g/mol
LogP5.44
Rot. Bonds3

About (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide

(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 58379072) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID58379072
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C[C@H](C)N1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C28H25FN6O/c1-18-16-34(17-19(2)35(18)28(36)31-23-13-7-20(15-30)8-14-23)27-25-6-4-3-5-24(25)26(32-33-27)21-9-11-22(29)12-10-21/h3-14,18-19H,16-17H2,1-2H3,(H,31,36)/t18-,19+
InChIKeyAJFJMQBYHPMOLK-KDURUIRLSA-N
XLogP5.44
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sos1-IN-12
CID 156495874
1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
CID 156526617
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2953198
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 46853927
4-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 132260916
3-[(1R)-1-[(6-fluoro-4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-2-methylbenzonitrile
CID 168282327
US11702418, Example 18-1
CID 156495488
KRAS ligand 3
CID 156495623
US11702418, Example 10-4
CID 156527282
US11702418, Example 21-6
CID 168474920
4-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)phthalazin-1-amine
CID 71541481
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-yl-4-(trifluoromethyl)phthalazin-1-amine
CID 168278473

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide (CID 58379072) is (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)C[C@H](C)N1C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is AJFJMQBYHPMOLK-KDURUIRLSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-18-16-34(17-19(2)35(18)28(36)31-23-13-7-20(15-30)8-14-23)27-25-6-4-3-5-24(25)26(32-33-27)21-9-11-22(29)12-10-21/h3-14,18-19H,16-17H2,1-2H3,(H,31,36)/t18-,19+.
What are the key properties of (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 58379072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).