4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one

C42H59F4N5O3 — CID 145112525

IUPAC4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one
SMILESC=C(C(CCCC)CC(C)CC)N1C=CN=C(N)/C1=C(\c1cc(F)c(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1OCC)C(C)CC.CC(=O)CC(C)C
InChIInChI=1S/C36H47F4N5O2.C6H12O/c1-8-12-13-25(18-22(5)9-2)24(7)45-17-16-43-34(41)33(45)32(23(6)10-3)28-20-29(37)27(21-30(28)47-11-4)35(46)44-31-19-26(14-15-42-31)36(38,39)40;1-5(2)4-6(3)7/h14-17,19-23,25H,7-13,18H2,1-6H3,(H2,41,43)(H,42,44,46);5H,4H2,1-3H3/b33-32+;
InChIKeyHCPYOPASLXTJLN-BQTTXISVSA-N
MW757.96 g/mol
LogP11.17
Rot. Bonds17

About 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one

4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one (PubChem CID 145112525) has the molecular formula C42H59F4N5O3 and a molecular weight of 757.96 g/mol. Its IUPAC name is 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one.

Molecular Properties

Compound Name4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one
PubChem CID145112525
Molecular FormulaC42H59F4N5O3
Molecular Weight757.96 g/mol
Exact Mass757.46
IUPAC Name4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one
SMILESC=C(C(CCCC)CC(C)CC)N1C=CN=C(N)/C1=C(\c1cc(F)c(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1OCC)C(C)CC.CC(=O)CC(C)C
InChIInChI=1S/C36H47F4N5O2.C6H12O/c1-8-12-13-25(18-22(5)9-2)24(7)45-17-16-43-34(41)33(45)32(23(6)10-3)28-20-29(37)27(21-30(28)47-11-4)35(46)44-31-19-26(14-15-42-31)36(38,39)40;1-5(2)4-6(3)7/h14-17,19-23,25H,7-13,18H2,1-6H3,(H2,41,43)(H,42,44,46);5H,4H2,1-3H3/b33-32+;
InChIKeyHCPYOPASLXTJLN-BQTTXISVSA-N
XLogP11.17
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one?
The IUPAC name of 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one (CID 145112525) is 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one.
What is the SMILES notation for 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one?
The canonical SMILES for 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one is C=C(C(CCCC)CC(C)CC)N1C=CN=C(N)/C1=C(\c1cc(F)c(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1OCC)C(C)CC.CC(=O)CC(C)C.
What is the InChIKey of 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one?
The InChIKey is HCPYOPASLXTJLN-BQTTXISVSA-N. The full InChI is InChI=1S/C36H47F4N5O2.C6H12O/c1-8-12-13-25(18-22(5)9-2)24(7)45-17-16-43-34(41)33(45)32(23(6)10-3)28-20-29(37)27(21-30(28)47-11-4)35(46)44-31-19-26(14-15-42-31)36(38,39)40;1-5(2)4-6(3)7/h14-17,19-23,25H,7-13,18H2,1-6H3,(H2,41,43)(H,42,44,46);5H,4H2,1-3H3/b33-32+;.
What are the key properties of 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one?
4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one has a molecular weight of 757.96 g/mol, XLogP of 11.17, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one is sourced from PubChem (CID 145112525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).