4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile

C29H27F3N6O — CID 162458985

About 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile

4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile (PubChem CID 162458985) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile
• PubChem CID: 162458985
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile
• SMILES: CN1CCC(Cn2cnc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(c4)OC(F)(F)CN5C)ncc32)CC1
• InChI: InChI=1S/C29H27F3N6O/c1-36-9-7-18(8-10-36)15-38-17-35-28-24(38)14-34-27(26(28)19-3-4-21(13-33)22(30)11-19)20-5-6-23-25(12-20)39-29(31,32)16-37(23)2/h3-6,11-12,14,17-18H,7-10,15-16H2,1-2H3
• InChIKey: QZKXCEROPAVBAG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 70.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile (CID 162458985) is 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile is CN1CCC(Cn2cnc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(c4)OC(F)(F)CN5C)ncc32)CC1.

What is the InChIKey of 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile?

The InChIKey is QZKXCEROPAVBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-36-9-7-18(8-10-36)15-38-17-35-28-24(38)14-34-27(26(28)19-3-4-21(13-33)22(30)11-19)20-5-6-23-25(12-20)39-29(31,32)16-37(23)2/h3-6,11-12,14,17-18H,7-10,15-16H2,1-2H3.

What are the key properties of 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile?

4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile has a molecular weight of 532.57 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,2-difluoro-4-methyl-3H-1,4-benzoxazin-7-yl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 162458985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).