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

C26H33FN4O2 — CID 69497470

IUPACtert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate
SMILESCCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C1CCNC1
InChIInChI=1S/C26H33FN4O2/c1-5-12-30(22-10-11-28-16-22)17-21-14-18(6-8-23(21)27)19-7-9-24-20(13-19)15-29-31(24)25(32)33-26(2,3)4/h6-9,13-15,22,28H,5,10-12,16-17H2,1-4H3
InChIKeyVGEQSBWKKGKRIR-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.20
Rot. Bonds6

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

tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate (PubChem CID 69497470) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate
PubChem CID69497470
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate
SMILESCCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C1CCNC1
InChIInChI=1S/C26H33FN4O2/c1-5-12-30(22-10-11-28-16-22)17-21-14-18(6-8-23(21)27)19-7-9-24-20(13-19)15-29-31(24)25(32)33-26(2,3)4/h6-9,13-15,22,28H,5,10-12,16-17H2,1-4H3
InChIKeyVGEQSBWKKGKRIR-UHFFFAOYSA-N
XLogP5.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate (CID 69497470) is tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate is CCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C1CCNC1.
What is the InChIKey of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The InChIKey is VGEQSBWKKGKRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-5-12-30(22-10-11-28-16-22)17-21-14-18(6-8-23(21)27)19-7-9-24-20(13-19)15-29-31(24)25(32)33-26(2,3)4/h6-9,13-15,22,28H,5,10-12,16-17H2,1-4H3.
What are the key properties of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 5.20, 6 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-[[propyl(pyrrolidin-3-yl)amino]methyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 69497470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).