1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile

C20H21BN4 — CID 144859729

IUPAC1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
SMILESCc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1
InChIInChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyHAHHUKYRTLXSSO-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.77
Rot. Bonds3

About 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile

1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile (PubChem CID 144859729) has the molecular formula C20H21BN4 and a molecular weight of 328.23 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
PubChem CID144859729
Molecular FormulaC20H21BN4
Molecular Weight328.23 g/mol
Exact Mass328.19
IUPAC Name1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
SMILESCc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1
InChIInChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyHAHHUKYRTLXSSO-UHFFFAOYSA-N
XLogP3.77
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 144859478
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
CID 144859783
4-[[4-[2-(2-hydroxy-2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148326
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122584735
4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123908746
1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 162679039
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
2-hydroxy-4-[[4-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349926

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile (CID 144859729) is 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile is Cc1ccc(Cn2ccc3c(N4CCB(C#N)CC4)ccnc32)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
The InChIKey is HAHHUKYRTLXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4/c1-16-2-4-17(5-3-16)14-25-11-7-18-19(6-10-23-20(18)25)24-12-8-21(15-22)9-13-24/h2-7,10-11H,8-9,12-14H2,1H3.
What are the key properties of 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile?
1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 328.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 144859729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).