(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide

C28H28F2N4O2 — CID 86300419

IUPAC(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide
SMILESCOc1cc(F)c(C)cc1-c1c[nH]c2ncc(-c3cc(F)cc(NC(=O)/C=C/CN(C)C)c3C)cc12
InChIInChI=1S/C28H28F2N4O2/c1-16-9-21(26(36-5)13-24(16)30)23-15-32-28-22(23)10-18(14-31-28)20-11-19(29)12-25(17(20)2)33-27(35)7-6-8-34(3)4/h6-7,9-15H,8H2,1-5H3,(H,31,32)(H,33,35)/b7-6+
InChIKeyTUUDRLMAPACKKY-VOTSOKGWSA-N
MW490.55 g/mol
LogP5.86
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide (PubChem CID 86300419) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide
PubChem CID86300419
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide
SMILESCOc1cc(F)c(C)cc1-c1c[nH]c2ncc(-c3cc(F)cc(NC(=O)/C=C/CN(C)C)c3C)cc12
InChIInChI=1S/C28H28F2N4O2/c1-16-9-21(26(36-5)13-24(16)30)23-15-32-28-22(23)10-18(14-31-28)20-11-19(29)12-25(17(20)2)33-27(35)7-6-8-34(3)4/h6-7,9-15H,8H2,1-5H3,(H,31,32)(H,33,35)/b7-6+
InChIKeyTUUDRLMAPACKKY-VOTSOKGWSA-N
XLogP5.86
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide (CID 86300419) is (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide is COc1cc(F)c(C)cc1-c1c[nH]c2ncc(-c3cc(F)cc(NC(=O)/C=C/CN(C)C)c3C)cc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide?
The InChIKey is TUUDRLMAPACKKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-16-9-21(26(36-5)13-24(16)30)23-15-32-28-22(23)10-18(14-31-28)20-11-19(29)12-25(17(20)2)33-27(35)7-6-8-34(3)4/h6-7,9-15H,8H2,1-5H3,(H,31,32)(H,33,35)/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide has a molecular weight of 490.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[5-fluoro-3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]but-2-enamide is sourced from PubChem (CID 86300419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).