(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C24H17F3N4O3 — CID 144770659

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C24H17F3N4O3/c25-24(26,27)19-9-16(20-4-1-15(13-32)11-29-20)7-17-8-18(34-23(17)19)12-31-22(33)6-3-14-2-5-21(28)30-10-14/h1-11,13H,12H2,(H2,28,30)(H,31,33)/b6-3+
InChIKeyGOSMFRYLVGDSNK-ZZXKWVIFSA-N
MW466.42 g/mol
LogP4.63
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144770659) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID144770659
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C24H17F3N4O3/c25-24(26,27)19-9-16(20-4-1-15(13-32)11-29-20)7-17-8-18(34-23(17)19)12-31-22(33)6-3-14-2-5-21(28)30-10-14/h1-11,13H,12H2,(H2,28,30)(H,31,33)/b6-3+
InChIKeyGOSMFRYLVGDSNK-ZZXKWVIFSA-N
XLogP4.63
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde
CID 144770725
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770614
3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123481666
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 139452032
4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid
CID 151905437
(E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770692
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123622260
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763910
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764351
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123525221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144770659) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is GOSMFRYLVGDSNK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c25-24(26,27)19-9-16(20-4-1-15(13-32)11-29-20)7-17-8-18(34-23(17)19)12-31-22(33)6-3-14-2-5-21(28)30-10-14/h1-11,13H,12H2,(H2,28,30)(H,31,33)/b6-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 466.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).