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

C21H24F3N7O2 — CID 150701968

IUPAC2-[3-[5-amino-6-[4-(2-cyanoethyl)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(CCC#N)CC2)n1
InChIInChI=1S/C21H24F3N7O2/c1-13-3-4-14(20(33,19(27)32)21(22,23)24)11-15(13)16-12-28-17(26)18(29-16)31-9-7-30(8-10-31)6-2-5-25/h3-4,11-12,33H,2,6-10H2,1H3,(H2,26,28)(H2,27,32)
InChIKeyJMBPLQQPZJLSTR-UHFFFAOYSA-N
MW463.46 g/mol
LogP1.31
Rot. Bonds6

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

2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150701968) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150701968
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name2-[3-[5-amino-6-[4-(2-cyanoethyl)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(CCC#N)CC2)n1
InChIInChI=1S/C21H24F3N7O2/c1-13-3-4-14(20(33,19(27)32)21(22,23)24)11-15(13)16-12-28-17(26)18(29-16)31-9-7-30(8-10-31)6-2-5-25/h3-4,11-12,33H,2,6-10H2,1H3,(H2,26,28)(H2,27,32)
InChIKeyJMBPLQQPZJLSTR-UHFFFAOYSA-N
XLogP1.31
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10738057, Example 169
CID 138561173
US10738057, Example 82
CID 138561469
US10738057, Example 89
CID 138561488
US10738057, Example 118
CID 138561498
US10738057, Example 77
CID 138561656
US10738057, Example 128
CID 138561669
US10738057, Example 64
CID 138561789
US10738057, Example 120
CID 138562071
US10738057, Example 129
CID 138562319
US10738057, Example 255
CID 138619343
US11046658, Example 110
CID 148017736
US11046658, Example 98
CID 148590503

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150701968) is 2-[3-[5-amino-6-[4-(2-cyanoethyl)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-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-[4-(2-cyanoethyl)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(CCC#N)CC2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is JMBPLQQPZJLSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-13-3-4-14(20(33,19(27)32)21(22,23)24)11-15(13)16-12-28-17(26)18(29-16)31-9-7-30(8-10-31)6-2-5-25/h3-4,11-12,33H,2,6-10H2,1H3,(H2,26,28)(H2,27,32).
What are the key properties of 2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-[4-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 463.46 g/mol, XLogP of 1.31, 6 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-(2-cyanoethyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150701968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).