(E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane

C29H36F2N4O2 — CID 143020152

About (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane

(E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane (PubChem CID 143020152) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane.

Molecular Properties

• Compound Name: (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane
• PubChem CID: 143020152
• Molecular Formula: C29H36F2N4O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.28
• IUPAC Name: (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane
• SMILES: CC.CC/C=C(\CCCNCCOCC)c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1
• InChI: InChI=1S/C27H30F2N4O2.C2H6/c1-3-7-18(8-6-11-30-12-13-34-4-2)19-14-21-22(16-32-27(21)31-15-19)26-23(17-33-35-26)20-9-5-10-24(28)25(20)29;1-2/h5,7,9-10,14-17,30H,3-4,6,8,11-13H2,1-2H3,(H,31,32);1-2H3/b18-7+
• InChIKey: BOLKKTLZUXOUKJ-CWSPIBBISA-N
• XLogP: 7.39
• TPSA: 75.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane?

The IUPAC name of (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane (CID 143020152) is (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane.

What is the SMILES notation for (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane?

The canonical SMILES for (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane is CC.CC/C=C(\CCCNCCOCC)c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1.

What is the InChIKey of (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane?

The InChIKey is BOLKKTLZUXOUKJ-CWSPIBBISA-N. The full InChI is InChI=1S/C27H30F2N4O2.C2H6/c1-3-7-18(8-6-11-30-12-13-34-4-2)19-14-21-22(16-32-27(21)31-15-19)26-23(17-33-35-26)20-9-5-10-24(28)25(20)29;1-2/h5,7,9-10,14-17,30H,3-4,6,8,11-13H2,1-2H3,(H,31,32);1-2H3/b18-7+;.

What are the key properties of (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane?

(E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane has a molecular weight of 510.63 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)hept-4-en-1-amine;ethane is sourced from PubChem (CID 143020152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).