(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide

C37H30F2N6O3 — CID 86763457

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1
InChIInChI=1S/C37H30F2N6O3/c38-37(39)10-13-45(14-11-37)36(47)27-5-6-32(42-21-27)28-16-29-17-30(22-44-34(46)8-2-23-1-7-33(40)43-19-23)48-35(29)31(18-28)25-3-4-26-20-41-12-9-24(26)15-25/h1-9,12,15-21H,10-11,13-14,22H2,(H2,40,43)(H,44,46)/b8-2+
InChIKeyIPUINTXJQQZJDW-KRXBUXKQSA-N
MW644.68 g/mol
LogP6.89
Rot. Bonds7

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763457) has the molecular formula C37H30F2N6O3 and a molecular weight of 644.68 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763457
Molecular FormulaC37H30F2N6O3
Molecular Weight644.68 g/mol
Exact Mass644.23
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1
InChIInChI=1S/C37H30F2N6O3/c38-37(39)10-13-45(14-11-37)36(47)27-5-6-32(42-21-27)28-16-29-17-30(22-44-34(46)8-2-23-1-7-33(40)43-19-23)48-35(29)31(18-28)25-3-4-26-20-41-12-9-24(26)15-25/h1-9,12,15-21H,10-11,13-14,22H2,(H2,40,43)(H,44,46)/b8-2+
InChIKeyIPUINTXJQQZJDW-KRXBUXKQSA-N
XLogP6.89
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763457) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is IPUINTXJQQZJDW-KRXBUXKQSA-N. The full InChI is InChI=1S/C37H30F2N6O3/c38-37(39)10-13-45(14-11-37)36(47)27-5-6-32(42-21-27)28-16-29-17-30(22-44-34(46)8-2-23-1-7-33(40)43-19-23)48-35(29)31(18-28)25-3-4-26-20-41-12-9-24(26)15-25/h1-9,12,15-21H,10-11,13-14,22H2,(H2,40,43)(H,44,46)/b8-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 644.68 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).