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

C25H24F3N7O2 — CID 150022143

IUPAC2-[3-[5-amino-6-[4-(4-cyanophenyl)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(c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C25H24F3N7O2/c1-15-2-5-17(24(37,23(31)36)25(26,27)28)12-19(15)20-14-32-21(30)22(33-20)35-10-8-34(9-11-35)18-6-3-16(13-29)4-7-18/h2-7,12,14,37H,8-11H2,1H3,(H2,30,32)(H2,31,36)
InChIKeyDFLXNIVVVXHRTH-UHFFFAOYSA-N
MW511.51 g/mol
LogP2.47
Rot. Bonds5

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

2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150022143) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150022143
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name2-[3-[5-amino-6-[4-(4-cyanophenyl)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(c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C25H24F3N7O2/c1-15-2-5-17(24(37,23(31)36)25(26,27)28)12-19(15)20-14-32-21(30)22(33-20)35-10-8-34(9-11-35)18-6-3-16(13-29)4-7-18/h2-7,12,14,37H,8-11H2,1H3,(H2,30,32)(H2,31,36)
InChIKeyDFLXNIVVVXHRTH-UHFFFAOYSA-N
XLogP2.47
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10738057, Example 82
CID 138561469
US10738057, Example 89
CID 138561488
US10738057, Example 255
CID 138619343
US11046658, Example 110
CID 148017736
US11046658, Example 98
CID 148590503
US11046658, Example 69
CID 149547652
US11046658, Example 64
CID 149648297
US11046658, Example 92
CID 149886579
US11046658, Example 129++
CID 149910139
US11046658, Example 16
CID 149923505
US11046658, Example 85
CID 150019963
US11046658, Example 108
CID 150203317

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150022143) is 2-[3-[5-amino-6-[4-(4-cyanophenyl)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-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-[4-(4-cyanophenyl)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(c3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is DFLXNIVVVXHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-15-2-5-17(24(37,23(31)36)25(26,27)28)12-19(15)20-14-32-21(30)22(33-20)35-10-8-34(9-11-35)18-6-3-16(13-29)4-7-18/h2-7,12,14,37H,8-11H2,1H3,(H2,30,32)(H2,31,36).
What are the key properties of 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 511.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[4-(4-cyanophenyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150022143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).