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

C29H29ClN4O6 — CID 90077326

IUPAC[4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1)N1CC[C@@H](O)C1
InChIInChI=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)/t20-,21?,24+,25-/m1/s1
InChIKeyIMSYNKNRLRWDIR-ZLFVXBDASA-N
MW565.03 g/mol
LogP3.04
Rot. Bonds6

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

[4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 90077326) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID90077326
Molecular FormulaC29H29ClN4O6
Molecular Weight565.03 g/mol
Exact Mass564.18
IUPAC Name[4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1)N1CC[C@@H](O)C1
InChIInChI=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)/t20-,21?,24+,25-/m1/s1
InChIKeyIMSYNKNRLRWDIR-ZLFVXBDASA-N
XLogP3.04
TPSA141.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 90077326) is [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is IMSYNKNRLRWDIR-ZLFVXBDASA-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)/t20-,21?,24+,25-/m1/s1.
What are the key properties of [4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[4-[4-[6-chloro-2-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-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-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90077326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).