[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C29H29ClN4O6 — CID 123717285

About [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 123717285) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• PubChem CID: 123717285
• Molecular Formula: C29H29ClN4O6
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.18
• IUPAC Name: [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• SMILES: O=C(c1ccc(-c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)cc1)N1CCC(O)C1
• InChI: InChI=1S/C29H29ClN4O6/c30-22-12-23-27(33-29(31-23)40-21-11-24(37)25(14-35)39-15-21)32-26(22)18-5-1-16(2-6-18)17-3-7-19(8-4-17)28(38)34-10-9-20(36)13-34/h1-8,12,20-21,24-25,35-37H,9-11,13-15H2,(H,31,32,33)
• InChIKey: IMSYNKNRLRWDIR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 141.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The IUPAC name of [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 123717285) is [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

What is the SMILES notation for [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The canonical SMILES for [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(-c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)cc1)N1CCC(O)C1.

What is the InChIKey of [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The InChIKey is IMSYNKNRLRWDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O6/c30-22-12-23-27(33-29(31-23)40-21-11-24(37)25(14-35)39-15-21)32-26(22)18-5-1-16(2-6-18)17-3-7-19(8-4-17)28(38)34-10-9-20(36)13-34/h1-8,12,20-21,24-25,35-37H,9-11,13-15H2,(H,31,32,33).

What are the key properties of [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 565.03 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 123717285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).