6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C₂₇H₂₁ClN₆O₃ — CID 145024199

About 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 145024199) has the molecular formula C₂₇H₂₁ClN₆O₃ and a molecular weight of 512.96 g/mol. Its IUPAC name is 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 145024199
• Molecular Formula: C₂₇H₂₁ClN₆O₃
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.14
• IUPAC Name: 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(OC2COC(CO)C2)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12
• InChI: InChI=1S/C27H21ClN6O3/c28-23-10-24-26(22(11-29)27(32-24)37-21-9-20(12-35)36-13-21)33-25(23)18-3-1-16(2-4-18)17-5-7-19(8-6-17)34-15-30-14-31-34/h1-8,10,14-15,20-21,32,35H,9,12-13H2
• InChIKey: KCXPHUTWYQMVFE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The IUPAC name of 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 145024199) is 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c(OC2COC(CO)C2)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12.

What is the InChIKey of 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is KCXPHUTWYQMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3/c28-23-10-24-26(22(11-29)27(32-24)37-21-9-20(12-35)36-13-21)33-25(23)18-3-1-16(2-4-18)17-5-7-19(8-6-17)34-15-30-14-31-34/h1-8,10,14-15,20-21,32,35H,9,12-13H2.

What are the key properties of 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 512.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 145024199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145024199 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.