(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

C36H32Cl2F2N4O3 — CID 144770745

IUPAC(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(Cl)cc(Cl)c3)c2o1.Nc1ccc(/C=C/C=O)cn1
InChIInChI=1S/C28H24Cl2F2N2O2.C8H8N2O/c1-33-16-24-13-21-10-19(14-25(26(21)36-24)20-11-22(29)15-23(30)12-20)17-2-4-18(5-3-17)27(35)34-8-6-28(31,32)7-9-34;9-8-4-3-7(6-10-8)2-1-5-11/h2-5,10-15,33H,6-9,16H2,1H3;1-6H,(H2,9,10)/b;2-1+
InChIKeyLBFFCSDBLZQOGG-WLHGVMLRSA-N
MW677.58 g/mol
LogP8.54
Rot. Bonds7

About (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 144770745) has the molecular formula C36H32Cl2F2N4O3 and a molecular weight of 677.58 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID144770745
Molecular FormulaC36H32Cl2F2N4O3
Molecular Weight677.58 g/mol
Exact Mass676.18
IUPAC Name(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(Cl)cc(Cl)c3)c2o1.Nc1ccc(/C=C/C=O)cn1
InChIInChI=1S/C28H24Cl2F2N2O2.C8H8N2O/c1-33-16-24-13-21-10-19(14-25(26(21)36-24)20-11-22(29)15-23(30)12-20)17-2-4-18(5-3-17)27(35)34-8-6-28(31,32)7-9-34;9-8-4-3-7(6-10-8)2-1-5-11/h2-5,10-15,33H,6-9,16H2,1H3;1-6H,(H2,9,10)/b;2-1+
InChIKeyLBFFCSDBLZQOGG-WLHGVMLRSA-N
XLogP8.54
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.58
LogP ≤ 58.54
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'}

Analyze (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123736468
3-(6-amino-3-pyridinyl)-N-[[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123851624
(E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 157222722
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 163600868
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123730351
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611403
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-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123957919
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one
CID 158113001
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
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123612711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 144770745) is (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is CNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(Cl)cc(Cl)c3)c2o1.Nc1ccc(/C=C/C=O)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is LBFFCSDBLZQOGG-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H24Cl2F2N2O2.C8H8N2O/c1-33-16-24-13-21-10-19(14-25(26(21)36-24)20-11-22(29)15-23(30)12-20)17-2-4-18(5-3-17)27(35)34-8-6-28(31,32)7-9-34;9-8-4-3-7(6-10-8)2-1-5-11/h2-5,10-15,33H,6-9,16H2,1H3;1-6H,(H2,9,10)/b;2-1+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 677.58 g/mol, XLogP of 8.54, 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)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 144770745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).