N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide

C35H39F3N8O4 — CID 177014388

IUPACN-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide
SMILESC=C(C(=O)NCc1ccccc1)C(C)N1CCOCC1.CCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21
InChIInChI=1S/C19H17F3N6O2.C16H22N2O2/c1-2-26-17-12(11-23-28(17)13-6-4-3-5-7-13)10-15(18(26)30)24-16(29)14-8-9-27(25-14)19(20,21)22;1-13(14(2)18-8-10-20-11-9-18)16(19)17-12-15-6-4-3-5-7-15/h3-9,11,15H,2,10H2,1H3,(H,24,29);3-7,14H,1,8-12H2,2H3,(H,17,19)
InChIKeyWYGJQMINYSCYPN-UHFFFAOYSA-N
MW692.74 g/mol
LogP3.83
Rot. Bonds9

About N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide

N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 177014388) has the molecular formula C35H39F3N8O4 and a molecular weight of 692.74 g/mol. Its IUPAC name is N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID177014388
Molecular FormulaC35H39F3N8O4
Molecular Weight692.74 g/mol
Exact Mass692.30
IUPAC NameN-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide
SMILESC=C(C(=O)NCc1ccccc1)C(C)N1CCOCC1.CCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21
InChIInChI=1S/C19H17F3N6O2.C16H22N2O2/c1-2-26-17-12(11-23-28(17)13-6-4-3-5-7-13)10-15(18(26)30)24-16(29)14-8-9-27(25-14)19(20,21)22;1-13(14(2)18-8-10-20-11-9-18)16(19)17-12-15-6-4-3-5-7-15/h3-9,11,15H,2,10H2,1H3,(H,24,29);3-7,14H,1,8-12H2,2H3,(H,17,19)
InChIKeyWYGJQMINYSCYPN-UHFFFAOYSA-N
XLogP3.83
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.74
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide (CID 177014388) is N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide is C=C(C(=O)NCc1ccccc1)C(C)N1CCOCC1.CCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21.
What is the InChIKey of N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WYGJQMINYSCYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2.C16H22N2O2/c1-2-26-17-12(11-23-28(17)13-6-4-3-5-7-13)10-15(18(26)30)24-16(29)14-8-9-27(25-14)19(20,21)22;1-13(14(2)18-8-10-20-11-9-18)16(19)17-12-15-6-4-3-5-7-15/h3-9,11,15H,2,10H2,1H3,(H,24,29);3-7,14H,1,8-12H2,2H3,(H,17,19).
What are the key properties of N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide?
N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 692.74 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methylidene-3-morpholin-4-ylbutanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-1-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 177014388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).