[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C33H26F2N4O — CID 58087074

About [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 58087074) has the molecular formula C33H26F2N4O and a molecular weight of 532.59 g/mol. Its IUPAC name is [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

• Compound Name: [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
• PubChem CID: 58087074
• Molecular Formula: C33H26F2N4O
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.21
• IUPAC Name: [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
• SMILES: OC(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
• InChI: InChI=1S/C33H26F2N4O/c34-28-13-14-29(39(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23)31(35)30(28)32(40)27-19-38-33-26(27)16-25(18-37-33)24-12-7-15-36-17-24/h1-19,32,40H,20-21H2,(H,37,38)
• InChIKey: XIQQQDSSTRLFGT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?

The IUPAC name of [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 58087074) is [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

What is the SMILES notation for [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?

The canonical SMILES for [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is OC(c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12.

What is the InChIKey of [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?

The InChIKey is XIQQQDSSTRLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O/c34-28-13-14-29(39(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23)31(35)30(28)32(40)27-19-38-33-26(27)16-25(18-37-33)24-12-7-15-36-17-24/h1-19,32,40H,20-21H2,(H,37,38).

What are the key properties of [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?

[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 532.59 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 58087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).