methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid

C47H46N12O4 — CID 158776261

IUPACmethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)cn3ncnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2.C23H22N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;1-15-5-4-10-28(15)21-9-3-8-20(27-21)26-19-12-18(13-29-22(19)24-14-25-29)16-6-2-7-17(11-16)23(30)31/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-3,6-9,11-15H,4-5,10H2,1H3,(H,26,27)(H,30,31)
InChIKeyIQMWLTRAHJGHPM-UHFFFAOYSA-N
MW842.97 g/mol
LogP8.53
Rot. Bonds10

About methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid

methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid (PubChem CID 158776261) has the molecular formula C47H46N12O4 and a molecular weight of 842.97 g/mol. Its IUPAC name is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
PubChem CID158776261
Molecular FormulaC47H46N12O4
Molecular Weight842.97 g/mol
Exact Mass842.38
IUPAC Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)cn3ncnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2.C23H22N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;1-15-5-4-10-28(15)21-9-3-8-20(27-21)26-19-12-18(13-29-22(19)24-14-25-29)16-6-2-7-17(11-16)23(30)31/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-3,6-9,11-15H,4-5,10H2,1H3,(H,26,27)(H,30,31)
InChIKeyIQMWLTRAHJGHPM-UHFFFAOYSA-N
XLogP8.53
TPSA180.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid with MolForge

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Related Compounds

3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
(S)-2-methyl-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525712
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
Methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)pyridin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074497
Methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074530
2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 157154000
bis(2-[4-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone);tert-butyl N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]carbamate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 157923200
Methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
CID 158940379

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid (CID 158776261) is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid is CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)cn3ncnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.
What is the InChIKey of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
The InChIKey is IQMWLTRAHJGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C23H22N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2;1-15-5-4-10-28(15)21-9-3-8-20(27-21)26-19-12-18(13-29-22(19)24-14-25-29)16-6-2-7-17(11-16)23(30)31/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-3,6-9,11-15H,4-5,10H2,1H3,(H,26,27)(H,30,31).
What are the key properties of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid?
methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid has a molecular weight of 842.97 g/mol, XLogP of 8.53, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 158776261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).