triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate

C26H23N7O2 — CID 88543081

IUPACtriazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C3(C(=O)On4nnc5cccnc54)CCC3)cc2)cn1
InChIInChI=1S/C26H23N7O2/c1-17-6-7-18(2)32(17)25-28-15-20(16-29-25)19-8-10-21(11-9-19)26(12-4-13-26)24(34)35-33-23-22(30-31-33)5-3-14-27-23/h3,5-11,14-16H,4,12-13H2,1-2H3
InChIKeySTXWOLKRRSENCY-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.77
Rot. Bonds5

About triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate

triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate (PubChem CID 88543081) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate
PubChem CID88543081
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Nametriazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C3(C(=O)On4nnc5cccnc54)CCC3)cc2)cn1
InChIInChI=1S/C26H23N7O2/c1-17-6-7-18(2)32(17)25-28-15-20(16-29-25)19-8-10-21(11-9-19)26(12-4-13-26)24(34)35-33-23-22(30-31-33)5-3-14-27-23/h3,5-11,14-16H,4,12-13H2,1-2H3
InChIKeySTXWOLKRRSENCY-UHFFFAOYSA-N
XLogP3.77
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate (CID 88543081) is triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate is Cc1ccc(C)n1-c1ncc(-c2ccc(C3(C(=O)On4nnc5cccnc54)CCC3)cc2)cn1.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is STXWOLKRRSENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-17-6-7-18(2)32(17)25-28-15-20(16-29-25)19-8-10-21(11-9-19)26(12-4-13-26)24(34)35-33-23-22(30-31-33)5-3-14-27-23/h3,5-11,14-16H,4,12-13H2,1-2H3.
What are the key properties of triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate?
triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl 1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 88543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).