(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine

C26H26N6 — CID 147542064

IUPAC(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(CN3CC[C@H](NC)C3)c3ncnn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N6/c1-18-4-6-20(7-5-18)25-24(19-8-10-22(27-2)11-9-19)14-21(26-29-17-30-32(25)26)15-31-13-12-23(16-31)28-3/h4-11,14,17,23,28H,12-13,15-16H2,1,3H3/t23-/m0/s1
InChIKeyFPCPJJNOLFVHMC-QHCPKHFHSA-N
MW422.54 g/mol
LogP4.72
Rot. Bonds5

About (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine

(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine (PubChem CID 147542064) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine
PubChem CID147542064
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC Name(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(CN3CC[C@H](NC)C3)c3ncnn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N6/c1-18-4-6-20(7-5-18)25-24(19-8-10-22(27-2)11-9-19)14-21(26-29-17-30-32(25)26)15-31-13-12-23(16-31)28-3/h4-11,14,17,23,28H,12-13,15-16H2,1,3H3/t23-/m0/s1
InChIKeyFPCPJJNOLFVHMC-QHCPKHFHSA-N
XLogP4.72
TPSA49.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine with MolForge

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Related Compounds

1-[(2-fluoro-4-methylphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 118671533
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
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
N-methyl-1-[(2-methylquinolin-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119905590
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
6-N-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171999428
4-[3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 136623258
N-methyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-amine
CID 62524559
N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine
CID 43315345
N-methyl-1-[(2-methylquinolin-4-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119918724
N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 62369278
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115299994

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (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) is (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine is [C-]#[N+]c1ccc(-c2cc(CN3CC[C@H](NC)C3)c3ncnn3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine?
The InChIKey is FPCPJJNOLFVHMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N6/c1-18-4-6-20(7-5-18)25-24(19-8-10-22(27-2)11-9-19)14-21(26-29-17-30-32(25)26)15-31-13-12-23(16-31)28-3/h4-11,14,17,23,28H,12-13,15-16H2,1,3H3/t23-/m0/s1.
What are the key properties of (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine?
(3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine has a molecular weight of 422.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-(4-isocyanophenyl)-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 147542064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).