tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate

C26H33FN4O2 — CID 68750572

IUPACtert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21
InChIInChI=1S/C26H33FN4O2/c1-26(2,3)33-25(32)31-24-10-8-20(16-22(24)18-29-31)19-7-9-23(27)21(15-19)17-28-11-6-14-30-12-4-5-13-30/h7-10,15-16,18,28H,4-6,11-14,17H2,1-3H3
InChIKeyBRKFYEFPVHLJSU-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate

tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate (PubChem CID 68750572) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate
PubChem CID68750572
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21
InChIInChI=1S/C26H33FN4O2/c1-26(2,3)33-25(32)31-24-10-8-20(16-22(24)18-29-31)19-7-9-23(27)21(15-19)17-28-11-6-14-30-12-4-5-13-30/h7-10,15-16,18,28H,4-6,11-14,17H2,1-3H3
InChIKeyBRKFYEFPVHLJSU-UHFFFAOYSA-N
XLogP5.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate (CID 68750572) is tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21.
What is the InChIKey of tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate?
The InChIKey is BRKFYEFPVHLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-26(2,3)33-25(32)31-24-10-8-20(16-22(24)18-29-31)19-7-9-23(27)21(15-19)17-28-11-6-14-30-12-4-5-13-30/h7-10,15-16,18,28H,4-6,11-14,17H2,1-3H3.
What are the key properties of tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 68750572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).