tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

C22H25FN4O2 — CID 91432677

IUPACtert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)25-16-11-12-26(14-16)19-5-4-6-20-18(19)13-24-27(20)17-9-7-15(23)8-10-17/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyKJJMGSFOOPIKQL-INIZCTEOSA-N
MW396.47 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 91432677) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID91432677
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)25-16-11-12-26(14-16)19-5-4-6-20-18(19)13-24-27(20)17-9-7-15(23)8-10-17/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyKJJMGSFOOPIKQL-INIZCTEOSA-N
XLogP4.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (CID 91432677) is tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KJJMGSFOOPIKQL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)25-16-11-12-26(14-16)19-5-4-6-20-18(19)13-24-27(20)17-9-7-15(23)8-10-17/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91432677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).