4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

C26H24F2N6O — CID 136640620

About 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 136640620) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
• PubChem CID: 136640620
• Molecular Formula: C26H24F2N6O
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5C5CC=CC(F)=C5F)c4c3)cn2)CC1
• InChI: InChI=1S/C26H24F2N6O/c1-33-7-9-34(10-8-33)23-6-5-16(12-29-23)17-11-19-20(14-31-26(19)30-13-17)25-21(15-32-35-25)18-3-2-4-22(27)24(18)28/h2,4-6,11-15,18H,3,7-10H2,1H3,(H,30,31)
• InChIKey: JTZPEGKZGSFOGB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?

The IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 136640620) is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

What is the SMILES notation for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?

The canonical SMILES for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5C5CC=CC(F)=C5F)c4c3)cn2)CC1.

What is the InChIKey of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?

The InChIKey is JTZPEGKZGSFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-33-7-9-34(10-8-33)23-6-5-16(12-29-23)17-11-19-20(14-31-26(19)30-13-17)25-21(15-32-35-25)18-3-2-4-22(27)24(18)28/h2,4-6,11-15,18H,3,7-10H2,1H3,(H,30,31).

What are the key properties of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 474.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 136640620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).