4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine

C46H40F4N8O2 — CID 159568246

About 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine

4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine (PubChem CID 159568246) has the molecular formula C46H40F4N8O2 and a molecular weight of 812.87 g/mol. Its IUPAC name is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine.

Molecular Properties

• Compound Name: 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
• PubChem CID: 159568246
• Molecular Formula: C46H40F4N8O2
• Molecular Weight: 812.87 g/mol
• Exact Mass: 812.32
• IUPAC Name: 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
• SMILES: CN(C)C1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
• InChI: InChI=1S/C24H22F2N4O.C22H18F2N4O/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12/h3-6,10-13,16H,7-9H2,1-2H3,(H,27,28);1-4,8-11,14H,5-7,25H2,(H,26,27)
• InChIKey: MHMCKESJIHHUIV-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.87
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine (CID 159568246) is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine.

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

The canonical SMILES for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine is CN(C)C1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.

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

The InChIKey is MHMCKESJIHHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O.C22H18F2N4O/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12/h3-6,10-13,16H,7-9H2,1-2H3,(H,27,28);1-4,8-11,14H,5-7,25H2,(H,26,27).

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

4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine has a molecular weight of 812.87 g/mol, XLogP of 10.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 159568246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).