(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C21H20F3N7O2 — CID 177381420

IUPAC(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN1CCN(c2ccc(C#N)nn2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N7O2/c1-20(33,19(32)27-15-3-2-14(11-25)17(10-15)21(22,23)24)13-30-6-8-31(9-7-30)18-5-4-16(12-26)28-29-18/h2-5,10,33H,6-9,13H2,1H3,(H,27,32)/t20-/m0/s1
InChIKeyFYGIUGAVAPBZCF-FQEVSTJZSA-N
MW459.43 g/mol
LogP1.75
Rot. Bonds5

About (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 177381420) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID177381420
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN1CCN(c2ccc(C#N)nn2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N7O2/c1-20(33,19(32)27-15-3-2-14(11-25)17(10-15)21(22,23)24)13-30-6-8-31(9-7-30)18-5-4-16(12-26)28-29-18/h2-5,10,33H,6-9,13H2,1H3,(H,27,32)/t20-/m0/s1
InChIKeyFYGIUGAVAPBZCF-FQEVSTJZSA-N
XLogP1.75
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 177381420) is (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(CN1CCN(c2ccc(C#N)nn2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is FYGIUGAVAPBZCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-20(33,19(32)27-15-3-2-14(11-25)17(10-15)21(22,23)24)13-30-6-8-31(9-7-30)18-5-4-16(12-26)28-29-18/h2-5,10,33H,6-9,13H2,1H3,(H,27,32)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 459.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 177381420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).