tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

C21H24FN5O2 — CID 90843029

IUPACtert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-14-9-10-26(13-14)17-5-4-6-18-16(17)12-24-27(18)15-7-8-19(22)23-11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyNSVINQYYXWYCNH-AWEZNQCLSA-N
MW397.45 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 90843029) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID90843029
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Nametert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-14-9-10-26(13-14)17-5-4-6-18-16(17)12-24-27(18)15-7-8-19(22)23-11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyNSVINQYYXWYCNH-AWEZNQCLSA-N
XLogP3.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (CID 90843029) is tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is NSVINQYYXWYCNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-14-9-10-26(13-14)17-5-4-6-18-16(17)12-24-27(18)15-7-8-19(22)23-11-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 397.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90843029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).