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

C32H31N7O4 — CID 71074369

IUPACmethyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)cc1OC
InChIInChI=1S/C32H31N7O4/c1-20-7-6-14-38(20)29-11-5-10-28(37-29)36-26-16-23(18-39-30(26)33-19-34-39)21-8-4-9-22(15-21)31(40)35-24-12-13-25(32(41)43-3)27(17-24)42-2/h4-5,8-13,15-20H,6-7,14H2,1-3H3,(H,35,40)(H,36,37)
InChIKeyZTLJVAGYKKTOQM-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.57
Rot. Bonds8

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

methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate (PubChem CID 71074369) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate
PubChem CID71074369
Molecular FormulaC32H31N7O4
Molecular Weight577.65 g/mol
Exact Mass577.24
IUPAC Namemethyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)cc1OC
InChIInChI=1S/C32H31N7O4/c1-20-7-6-14-38(20)29-11-5-10-28(37-29)36-26-16-23(18-39-30(26)33-19-34-39)21-8-4-9-22(15-21)31(40)35-24-12-13-25(32(41)43-3)27(17-24)42-2/h4-5,8-13,15-20H,6-7,14H2,1-3H3,(H,35,40)(H,36,37)
InChIKeyZTLJVAGYKKTOQM-UHFFFAOYSA-N
XLogP5.57
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate (CID 71074369) is methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)cc1OC.
What is the InChIKey of methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate?
The InChIKey is ZTLJVAGYKKTOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-20-7-6-14-38(20)29-11-5-10-28(37-29)36-26-16-23(18-39-30(26)33-19-34-39)21-8-4-9-22(15-21)31(40)35-24-12-13-25(32(41)43-3)27(17-24)42-2/h4-5,8-13,15-20H,6-7,14H2,1-3H3,(H,35,40)(H,36,37).
What are the key properties of methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate?
methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate has a molecular weight of 577.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 71074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).