4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C28H33FN6O3 — CID 123826159

About 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123826159) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 123826159
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: CC(Oc1nc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
• InChI: InChI=1S/C28H33FN6O3/c1-17(19-11-26(36)30-13-19)38-28-27-24(31-16-35(27)20-3-4-20)12-23(32-28)18-2-5-25(22(29)10-18)34-8-6-33(7-9-34)21-14-37-15-21/h2,5,10,12,16-17,19-21H,3-4,6-9,11,13-15H2,1H3,(H,30,36)
• InChIKey: AHTPJKLQUVVRET-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 123826159) is 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1nc(-c2ccc(N3CCN(C4COC4)CC3)c(F)c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.

What is the InChIKey of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is AHTPJKLQUVVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-17(19-11-26(36)30-13-19)38-28-27-24(31-16-35(27)20-3-4-20)12-23(32-28)18-2-5-25(22(29)10-18)34-8-6-33(7-9-34)21-14-37-15-21/h2,5,10,12,16-17,19-21H,3-4,6-9,11,13-15H2,1H3,(H,30,36).

What are the key properties of 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 520.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123826159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).