5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile

C43H39F2N9O3 — CID 137394141

About 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile

5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile (PubChem CID 137394141) has the molecular formula C43H39F2N9O3 and a molecular weight of 767.84 g/mol. Its IUPAC name is 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile
• PubChem CID: 137394141
• Molecular Formula: C43H39F2N9O3
• Molecular Weight: 767.84 g/mol
• Exact Mass: 767.31
• IUPAC Name: 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile
• SMILES: CN1Cc2ncc(-c3nc(C#N)ccc3-c3cnc(CC(C)(C)Cc4cnc5cc(-c6nc(C(F)F)ccc6-c6cnc(CC(C)(C)C)o6)ccn45)o3)cc2C1=O
• InChI: InChI=1S/C43H39F2N9O3/c1-42(2,3)16-36-49-21-34(56-36)29-9-10-31(40(44)45)52-38(29)24-11-12-54-27(20-48-35(54)14-24)15-43(4,5)17-37-50-22-33(57-37)28-8-7-26(18-46)51-39(28)25-13-30-32(47-19-25)23-53(6)41(30)55/h7-14,19-22,40H,15-17,23H2,1-6H3
• InChIKey: QATDPJLLVPNSIW-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 152.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.84
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile?

The IUPAC name of 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile (CID 137394141) is 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile is CN1Cc2ncc(-c3nc(C#N)ccc3-c3cnc(CC(C)(C)Cc4cnc5cc(-c6nc(C(F)F)ccc6-c6cnc(CC(C)(C)C)o6)ccn45)o3)cc2C1=O.

What is the InChIKey of 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile?

The InChIKey is QATDPJLLVPNSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N9O3/c1-42(2,3)16-36-49-21-34(56-36)29-9-10-31(40(44)45)52-38(29)24-11-12-54-27(20-48-35(54)14-24)15-43(4,5)17-37-50-22-33(57-37)28-8-7-26(18-46)51-39(28)25-13-30-32(47-19-25)23-53(6)41(30)55/h7-14,19-22,40H,15-17,23H2,1-6H3.

What are the key properties of 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile?

5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile has a molecular weight of 767.84 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[7-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2,2-dimethylpropyl]-1,3-oxazol-5-yl]-6-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 137394141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).