N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

C33H25FN6O3 — CID 58344909

About N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58344909) has the molecular formula C33H25FN6O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
• PubChem CID: 58344909
• Molecular Formula: C33H25FN6O3
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccc4c(c3)OCCO4)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H25FN6O3/c34-23-4-1-3-22(17-23)33(41)37-19-20-6-9-24(10-7-20)40-31(25-5-2-14-36-30(25)35)39-27-12-11-26(38-32(27)40)21-8-13-28-29(18-21)43-16-15-42-28/h1-14,17-18H,15-16,19H2,(H2,35,36)(H,37,41)
• InChIKey: RZIHLYJAEAWTBE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58344909) is N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is Nc1ncccc1-c1nc2ccc(-c3ccc4c(c3)OCCO4)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1.

What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

The InChIKey is RZIHLYJAEAWTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O3/c34-23-4-1-3-22(17-23)33(41)37-19-20-6-9-24(10-7-20)40-31(25-5-2-14-36-30(25)35)39-27-12-11-26(38-32(27)40)21-8-13-28-29(18-21)43-16-15-42-28/h1-14,17-18H,15-16,19H2,(H2,35,36)(H,37,41).

What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?

N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 572.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58344909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).