1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol

C32H42F3N7O4 — CID 143012744

IUPAC1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol
SMILESCC.CC(C)O.CCc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N4CCN(C=O)CC4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O3.C3H8O.C2H6/c1-2-18-6-7-20(13-21(18)27(28,29)30)34-26(40)33-14-17-4-3-5-19(12-17)22-15-32-24(31)23(35-22)25(39)37-10-8-36(16-38)9-11-37;1-3(2)4;1-2/h3-7,12-13,15-16H,2,8-11,14H2,1H3,(H2,31,32)(H2,33,34,40);3-4H,1-2H3;1-2H3
InChIKeyJNDWLWXELBXZSJ-UHFFFAOYSA-N
MW645.73 g/mol
LogP4.96
Rot. Bonds7

About 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol

1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol (PubChem CID 143012744) has the molecular formula C32H42F3N7O4 and a molecular weight of 645.73 g/mol. Its IUPAC name is 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol.

Molecular Properties

Compound Name1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol
PubChem CID143012744
Molecular FormulaC32H42F3N7O4
Molecular Weight645.73 g/mol
Exact Mass645.33
IUPAC Name1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol
SMILESCC.CC(C)O.CCc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N4CCN(C=O)CC4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O3.C3H8O.C2H6/c1-2-18-6-7-20(13-21(18)27(28,29)30)34-26(40)33-14-17-4-3-5-19(12-17)22-15-32-24(31)23(35-22)25(39)37-10-8-36(16-38)9-11-37;1-3(2)4;1-2/h3-7,12-13,15-16H,2,8-11,14H2,1H3,(H2,31,32)(H2,33,34,40);3-4H,1-2H3;1-2H3
InChIKeyJNDWLWXELBXZSJ-UHFFFAOYSA-N
XLogP4.96
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol?
The IUPAC name of 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol (CID 143012744) is 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol.
What is the SMILES notation for 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol?
The canonical SMILES for 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol is CC.CC(C)O.CCc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N4CCN(C=O)CC4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol?
The InChIKey is JNDWLWXELBXZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3.C3H8O.C2H6/c1-2-18-6-7-20(13-21(18)27(28,29)30)34-26(40)33-14-17-4-3-5-19(12-17)22-15-32-24(31)23(35-22)25(39)37-10-8-36(16-38)9-11-37;1-3(2)4;1-2/h3-7,12-13,15-16H,2,8-11,14H2,1H3,(H2,31,32)(H2,33,34,40);3-4H,1-2H3;1-2H3.
What are the key properties of 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol?
1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol has a molecular weight of 645.73 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-amino-6-(4-formylpiperazine-1-carbonyl)pyrazin-2-yl]phenyl]methyl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]urea;ethane;propan-2-ol is sourced from PubChem (CID 143012744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).