N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide

C30H26FN7O — CID 170220642

About N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide

N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide (PubChem CID 170220642) has the molecular formula C30H26FN7O and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide
• PubChem CID: 170220642
• Molecular Formula: C30H26FN7O
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1ccc2nc(-c3ccc(F)cc3)n(-c3ccnc(NC(=O)c4ccccc4)c3)c2n1
• InChI: InChI=1S/C30H26FN7O/c1-36-17-24-15-23(36)18-37(24)27-12-11-25-29(35-27)38(28(33-25)19-7-9-21(31)10-8-19)22-13-14-32-26(16-22)34-30(39)20-5-3-2-4-6-20/h2-14,16,23-24H,15,17-18H2,1H3,(H,32,34,39)/t23-,24-/m0/s1
• InChIKey: DNVYTYJLRGWGEH-ZEQRLZLVSA-N
• XLogP: 4.77
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide?

The IUPAC name of N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide (CID 170220642) is N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide?

The canonical SMILES for N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide is CN1C[C@@H]2C[C@H]1CN2c1ccc2nc(-c3ccc(F)cc3)n(-c3ccnc(NC(=O)c4ccccc4)c3)c2n1.

What is the InChIKey of N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide?

The InChIKey is DNVYTYJLRGWGEH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H26FN7O/c1-36-17-24-15-23(36)18-37(24)27-12-11-25-29(35-27)38(28(33-25)19-7-9-21(31)10-8-19)22-13-14-32-26(16-22)34-30(39)20-5-3-2-4-6-20/h2-14,16,23-24H,15,17-18H2,1H3,(H,32,34,39)/t23-,24-/m0/s1.

What are the key properties of N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide?

N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide has a molecular weight of 519.58 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluorophenyl)-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 170220642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).