tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate

C17H21FN4O3 — CID 142504290

IUPACtert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(NC(=O)[C@H]3C[C@@H](F)CN3)cccc21
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)22-14-6-4-5-12(11(14)9-20-22)21-15(23)13-7-10(18)8-19-13/h4-6,9-10,13,19H,7-8H2,1-3H3,(H,21,23)/t10-,13-/m1/s1
InChIKeyABULDFGKDBCAPF-ZWNOBZJWSA-N
MW348.38 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate

tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate (PubChem CID 142504290) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
PubChem CID142504290
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nametert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(NC(=O)[C@H]3C[C@@H](F)CN3)cccc21
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)22-14-6-4-5-12(11(14)9-20-22)21-15(23)13-7-10(18)8-19-13/h4-6,9-10,13,19H,7-8H2,1-3H3,(H,21,23)/t10-,13-/m1/s1
InChIKeyABULDFGKDBCAPF-ZWNOBZJWSA-N
XLogP2.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate (CID 142504290) is tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(NC(=O)[C@H]3C[C@@H](F)CN3)cccc21.
What is the InChIKey of tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
The InChIKey is ABULDFGKDBCAPF-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)22-14-6-4-5-12(11(14)9-20-22)21-15(23)13-7-10(18)8-19-13/h4-6,9-10,13,19H,7-8H2,1-3H3,(H,21,23)/t10-,13-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate?
tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 142504290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).