3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C19H14F2N4O — CID 90116359

About 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 90116359) has the molecular formula C19H14F2N4O and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 90116359
• Molecular Formula: C19H14F2N4O
• Molecular Weight: 352.34 g/mol
• Exact Mass: 352.11
• IUPAC Name: 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N4CCCC4)c3F)c2c1
• InChI: InChI=1S/C19H14F2N4O/c20-14-3-4-15(25-5-1-2-6-25)17(21)16(14)18(26)13-10-24-19-12(13)7-11(8-22)9-23-19/h3-4,7,9-10H,1-2,5-6H2,(H,23,24)
• InChIKey: CPSFAMAHJDGCHK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.34
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 90116359) is 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N4CCCC4)c3F)c2c1.

What is the InChIKey of 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is CPSFAMAHJDGCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O/c20-14-3-4-15(25-5-1-2-6-25)17(21)16(14)18(26)13-10-24-19-12(13)7-11(8-22)9-23-19/h3-4,7,9-10H,1-2,5-6H2,(H,23,24).

What are the key properties of 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 352.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90116359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).