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

C28H27F2N5O — CID 136640623

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

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 136640623) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
• PubChem CID: 136640623
• Molecular Formula: C28H27F2N5O
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.22
• IUPAC Name: 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
• SMILES: Cc1noc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1C1CC=CC(F)=C1F
• InChI: InChI=1S/C28H27F2N5O/c1-17-25(21-4-3-5-24(29)26(21)30)27(36-33-17)23-16-32-28-22(23)14-19(15-31-28)18-6-8-20(9-7-18)35-12-10-34(2)11-13-35/h3,5-9,14-16,21H,4,10-13H2,1-2H3,(H,31,32)
• InChIKey: CVHCUEDCMRVDNN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 61.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 136640623) is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-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)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?

The canonical SMILES for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is Cc1noc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1C1CC=CC(F)=C1F.

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

The InChIKey is CVHCUEDCMRVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-17-25(21-4-3-5-24(29)26(21)30)27(36-33-17)23-16-32-28-22(23)14-19(15-31-28)18-6-8-20(9-7-18)35-12-10-34(2)11-13-35/h3,5-9,14-16,21H,4,10-13H2,1-2H3,(H,31,32).

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

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 487.55 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 136640623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).