(2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide

C26H28F2N4O2 — CID 145491905

About (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide

(2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide (PubChem CID 145491905) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide
• PubChem CID: 145491905
• Molecular Formula: C26H28F2N4O2
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.22
• IUPAC Name: (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide
• SMILES: C=C(/C=C(C(=O)N(C)CCN(C)C)\C(F)=C\F)c1cnc2[nH]cc(-c3ccccc3OC)c2c1
• InChI: InChI=1S/C26H28F2N4O2/c1-17(12-21(23(28)14-27)26(33)32(4)11-10-31(2)3)18-13-20-22(16-30-25(20)29-15-18)19-8-6-7-9-24(19)34-5/h6-9,12-16H,1,10-11H2,2-5H3,(H,29,30)/b21-12+,23-14-
• InChIKey: YOIAMVLXIYWEIB-RBLNMFMASA-N
• XLogP: 4.98
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide?

The IUPAC name of (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide (CID 145491905) is (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide.

What is the SMILES notation for (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide?

The canonical SMILES for (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide is C=C(/C=C(C(=O)N(C)CCN(C)C)\C(F)=C\F)c1cnc2[nH]cc(-c3ccccc3OC)c2c1.

What is the InChIKey of (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide?

The InChIKey is YOIAMVLXIYWEIB-RBLNMFMASA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17(12-21(23(28)14-27)26(33)32(4)11-10-31(2)3)18-13-20-22(16-30-25(20)29-15-18)19-8-6-7-9-24(19)34-5/h6-9,12-16H,1,10-11H2,2-5H3,(H,29,30)/b21-12+,23-14-.

What are the key properties of (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide?

(2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide has a molecular weight of 466.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(Z)-1,2-difluoroethenyl]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 145491905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).