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

C34H35N7O3 — CID 71074425

IUPACtert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1
InChIInChI=1S/C34H35N7O3/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39)
InChIKeyVXYOSVPWKYPKJJ-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.73
Rot. Bonds7

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

tert-butyl 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 71074425) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID71074425
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Nametert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1
InChIInChI=1S/C34H35N7O3/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39)
InChIKeyVXYOSVPWKYPKJJ-UHFFFAOYSA-N
XLogP6.73
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 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 tert-butyl 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 tert-butyl 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 71074425) is tert-butyl 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 tert-butyl 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 tert-butyl 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 CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)cn3ncnc23)n1.
What is the InChIKey of tert-butyl 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 VXYOSVPWKYPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-22-8-7-17-40(22)30-12-6-11-29(39-30)38-28-19-26(20-41-31(28)35-21-36-41)24-9-5-10-25(18-24)32(42)37-27-15-13-23(14-16-27)33(43)44-34(2,3)4/h5-6,9-16,18-22H,7-8,17H2,1-4H3,(H,37,42)(H,38,39).
What are the key properties of tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoate?
tert-butyl 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 589.70 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 71074425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).