2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C21H22F3N7O2S — CID 152629237

IUPAC2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(c3cncs3)CC2)n1
InChIInChI=1S/C21H22F3N7O2S/c1-12-2-3-13(20(33,19(26)32)21(22,23)24)8-14(12)15-9-28-17(25)18(29-15)31-6-4-30(5-7-31)16-10-27-11-34-16/h2-3,8-11,33H,4-7H2,1H3,(H2,25,28)(H2,26,32)
InChIKeyZDECCHIAMUCPTE-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 152629237) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID152629237
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(c3cncs3)CC2)n1
InChIInChI=1S/C21H22F3N7O2S/c1-12-2-3-13(20(33,19(26)32)21(22,23)24)8-14(12)15-9-28-17(25)18(29-15)31-6-4-30(5-7-31)16-10-27-11-34-16/h2-3,8-11,33H,4-7H2,1H3,(H2,25,28)(H2,26,32)
InChIKeyZDECCHIAMUCPTE-UHFFFAOYSA-N
XLogP2.05
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide with MolForge

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Related Compounds

(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766731
(5R)-N-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 86766737
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 70978559
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
US10738057, Example 82
CID 138561469
US10738057, Example 89
CID 138561488
US11046658, Example 92
CID 149886579
US11046658, Example 85
CID 150019963
US11046658, Example 123
CID 150022143
US11046658, Example 56
CID 150621923
US11046658, Example 126
CID 150670207
US11046658, Example 125
CID 150701968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 152629237) is 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(c3cncs3)CC2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is ZDECCHIAMUCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2S/c1-12-2-3-13(20(33,19(26)32)21(22,23)24)8-14(12)15-9-28-17(25)18(29-15)31-6-4-30(5-7-31)16-10-27-11-34-16/h2-3,8-11,33H,4-7H2,1H3,(H2,25,28)(H2,26,32).
What are the key properties of 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 493.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[4-(1,3-thiazol-5-yl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 152629237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).