2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C28H26FN5O — CID 142474971

About 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474971) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 142474971
• Molecular Formula: C28H26FN5O
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.21
• IUPAC Name: 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: CN1CCOc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21
• InChI: InChI=1S/C28H26FN5O/c1-33-10-11-35-26-13-20(4-5-24(26)33)28-27(19-2-3-21(14-30)23(29)12-19)22-7-9-34(25(22)16-32-28)17-18-6-8-31-15-18/h2-5,7,9,12-13,16,18,31H,6,8,10-11,15,17H2,1H3/t18-/m1/s1
• InChIKey: ONIIMQSXCDFJLL-GOSISDBHSA-N
• XLogP: 4.82
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474971) is 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21.

What is the InChIKey of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The InChIKey is ONIIMQSXCDFJLL-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-33-10-11-35-26-13-20(4-5-24(26)33)28-27(19-2-3-21(14-30)23(29)12-19)22-7-9-34(25(22)16-32-28)17-18-6-8-31-15-18/h2-5,7,9,12-13,16,18,31H,6,8,10-11,15,17H2,1H3/t18-/m1/s1.

What are the key properties of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 467.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).