[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate

C23H17N5O2S — CID 59180002

IUPAC[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccnc4)cc32)n1
InChIInChI=1S/C23H17N5O2S/c29-15-30-21-14-31-23(26-21)28-20-11-18(25-13-16-5-4-10-24-12-16)8-9-19(20)22(27-28)17-6-2-1-3-7-17/h1-12,14-15,25H,13H2
InChIKeyQVRCDUCQONNAOR-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.69
Rot. Bonds7

About [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate

[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59180002) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID59180002
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccnc4)cc32)n1
InChIInChI=1S/C23H17N5O2S/c29-15-30-21-14-31-23(26-21)28-20-11-18(25-13-16-5-4-10-24-12-16)8-9-19(20)22(27-28)17-6-2-1-3-7-17/h1-12,14-15,25H,13H2
InChIKeyQVRCDUCQONNAOR-UHFFFAOYSA-N
XLogP4.69
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate (CID 59180002) is [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccnc4)cc32)n1.
What is the InChIKey of [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is QVRCDUCQONNAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c29-15-30-21-14-31-23(26-21)28-20-11-18(25-13-16-5-4-10-24-12-16)8-9-19(20)22(27-28)17-6-2-1-3-7-17/h1-12,14-15,25H,13H2.
What are the key properties of [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 427.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-6-(pyridin-3-ylmethylamino)indazol-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59180002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).