4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile

C31H28N6 — CID 118644013

IUPAC4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(-c3cccc(CN4CCC(N)C4)c3)c3ncnn23)cc1
InChIInChI=1S/C31H28N6/c1-21-5-9-25(10-6-21)30-28(24-11-7-22(17-32)8-12-24)16-29(31-34-20-35-37(30)31)26-4-2-3-23(15-26)18-36-14-13-27(33)19-36/h2-12,15-16,20,27H,13-14,18-19,33H2,1H3
InChIKeyOTNUJQPXKKRFIH-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.44
Rot. Bonds5

About 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile

4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118644013) has the molecular formula C31H28N6 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118644013
Molecular FormulaC31H28N6
Molecular Weight484.61 g/mol
Exact Mass484.24
IUPAC Name4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(-c3cccc(CN4CCC(N)C4)c3)c3ncnn23)cc1
InChIInChI=1S/C31H28N6/c1-21-5-9-25(10-6-21)30-28(24-11-7-22(17-32)8-12-24)16-29(31-34-20-35-37(30)31)26-4-2-3-23(15-26)18-36-14-13-27(33)19-36/h2-12,15-16,20,27H,13-14,18-19,33H2,1H3
InChIKeyOTNUJQPXKKRFIH-UHFFFAOYSA-N
XLogP5.44
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile with MolForge

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Related Compounds

4-[5-(4-methylphenyl)-8-(piperazin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
CID 118643998
4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
CID 164619308
(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine
CID 147542064
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135468045
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133

Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile (CID 118644013) is 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(-c3cccc(CN4CCC(N)C4)c3)c3ncnn23)cc1.
What is the InChIKey of 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is OTNUJQPXKKRFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6/c1-21-5-9-25(10-6-21)30-28(24-11-7-22(17-32)8-12-24)16-29(31-34-20-35-37(30)31)26-4-2-3-23(15-26)18-36-14-13-27(33)19-36/h2-12,15-16,20,27H,13-14,18-19,33H2,1H3.
What are the key properties of 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile?
4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 484.61 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118644013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).