(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

C26H23F3N4O2 — CID 86300416

IUPAC(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C=C/CN(C)C)ccc3F)cc12
InChIInChI=1S/C26H23F3N4O2/c1-33(2)8-4-5-24(34)32-17-6-7-22(28)18(12-17)15-9-20-21(14-31-26(20)30-13-15)19-10-16(27)11-23(29)25(19)35-3/h4-7,9-14H,8H2,1-3H3,(H,30,31)(H,32,34)/b5-4+
InChIKeyNASHROIQYXOKDD-SNAWJCMRSA-N
MW480.49 g/mol
LogP5.38
Rot. Bonds7

About (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 86300416) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID86300416
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C=C/CN(C)C)ccc3F)cc12
InChIInChI=1S/C26H23F3N4O2/c1-33(2)8-4-5-24(34)32-17-6-7-22(28)18(12-17)15-9-20-21(14-31-26(20)30-13-15)19-10-16(27)11-23(29)25(19)35-3/h4-7,9-14H,8H2,1-3H3,(H,30,31)(H,32,34)/b5-4+
InChIKeyNASHROIQYXOKDD-SNAWJCMRSA-N
XLogP5.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 86300416) is (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C=C/CN(C)C)ccc3F)cc12.
What is the InChIKey of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NASHROIQYXOKDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-33(2)8-4-5-24(34)32-17-6-7-22(28)18(12-17)15-9-20-21(14-31-26(20)30-13-15)19-10-16(27)11-23(29)25(19)35-3/h4-7,9-14H,8H2,1-3H3,(H,30,31)(H,32,34)/b5-4+.
What are the key properties of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 480.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 86300416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).