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

C26H22N4O3 — CID 144770614

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C4CC4)c3o2)cn1
InChIInChI=1S/C26H22N4O3/c27-24-7-2-16(12-29-24)3-8-25(32)30-14-21-10-20-9-19(23-6-1-17(15-31)13-28-23)11-22(18-4-5-18)26(20)33-21/h1-3,6-13,15,18H,4-5,14H2,(H2,27,29)(H,30,32)/b8-3+
InChIKeyLMEPYXIMACCUKR-FPYGCLRLSA-N
MW438.49 g/mol
LogP4.49
Rot. Bonds7

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144770614) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID144770614
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C4CC4)c3o2)cn1
InChIInChI=1S/C26H22N4O3/c27-24-7-2-16(12-29-24)3-8-25(32)30-14-21-10-20-9-19(23-6-1-17(15-31)13-28-23)11-22(18-4-5-18)26(20)33-21/h1-3,6-13,15,18H,4-5,14H2,(H2,27,29)(H,30,32)/b8-3+
InChIKeyLMEPYXIMACCUKR-FPYGCLRLSA-N
XLogP4.49
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.49
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-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770659
(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-(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-(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-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770692
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
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123953973
3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 175738109
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123508722
3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123612711
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-[[7-chloro-5-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770821

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144770614) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C4CC4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is LMEPYXIMACCUKR-FPYGCLRLSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-24-7-2-16(12-29-24)3-8-25(32)30-14-21-10-20-9-19(23-6-1-17(15-31)13-28-23)11-22(18-4-5-18)26(20)33-21/h1-3,6-13,15,18H,4-5,14H2,(H2,27,29)(H,30,32)/b8-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.49, 7 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-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).