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

IUPAC6-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
SMILESN#Cc1c(OC2COC(CO)C2)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12
InChIInChI=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
InChIKeyKCXPHUTWYQMVFE-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.53
Rot. Bonds6

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 Name6-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 CID145024199
Molecular FormulaC27H21ClN6O3
Molecular Weight512.96 g/mol
Exact Mass512.14
IUPAC Name6-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
SMILESN#Cc1c(OC2COC(CO)C2)[nH]c2cc(Cl)c(-c3ccc(-c4ccc(-n5cncn5)cc4)cc3)nc12
InChIInChI=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
InChIKeyKCXPHUTWYQMVFE-UHFFFAOYSA-N
XLogP4.53
TPSA121.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908928
[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
CID 123178462
[4-[[5-(4-bromophenyl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 123567423
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 137142867
6-chloro-3-ethyl-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine
CID 130181364
6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 145024272
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
CID 123543892
1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
CID 144579804
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 134544210
4-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908628
5-[[6-chloro-5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123900262

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).