tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate

C28H27FN6O2 — CID 164912359

IUPACtert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate
SMILESCc1cccc(-c2nc(CNc3ccccc3F)cn2-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C28H27FN6O2/c1-18-8-7-11-24(32-18)26-33-20(16-30-23-10-6-5-9-22(23)29)17-34(26)21-12-13-25-19(14-21)15-31-35(25)27(36)37-28(2,3)4/h5-15,17,30H,16H2,1-4H3
InChIKeyXBGROTRPXRDWOT-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.13
Rot. Bonds5

About tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate

tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate (PubChem CID 164912359) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate
PubChem CID164912359
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate
SMILESCc1cccc(-c2nc(CNc3ccccc3F)cn2-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C28H27FN6O2/c1-18-8-7-11-24(32-18)26-33-20(16-30-23-10-6-5-9-22(23)29)17-34(26)21-12-13-25-19(14-21)15-31-35(25)27(36)37-28(2,3)4/h5-15,17,30H,16H2,1-4H3
InChIKeyXBGROTRPXRDWOT-UHFFFAOYSA-N
XLogP6.13
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate (CID 164912359) is tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate is Cc1cccc(-c2nc(CNc3ccccc3F)cn2-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate?
The InChIKey is XBGROTRPXRDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-18-8-7-11-24(32-18)26-33-20(16-30-23-10-6-5-9-22(23)29)17-34(26)21-12-13-25-19(14-21)15-31-35(25)27(36)37-28(2,3)4/h5-15,17,30H,16H2,1-4H3.
What are the key properties of tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate?
tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(2-fluoroanilino)methyl]-2-(6-methyl-2-pyridinyl)imidazol-1-yl]indazole-1-carboxylate is sourced from PubChem (CID 164912359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).