tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

C20H30FN5O4 — CID 139426353

IUPACtert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO)c(N)cc(F)c21
InChIInChI=1S/C20H30FN5O4/c1-20(2,3)30-19(28)24-12-7-13(11-27)25(10-12)18-14-9-23-26(5-6-29-4)17(14)15(21)8-16(18)22/h8-9,12-13,27H,5-7,10-11,22H2,1-4H3,(H,24,28)/t12-,13-/m0/s1
InChIKeyNTJGLAGOAYLCPG-STQMWFEESA-N
MW423.49 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 139426353) has the molecular formula C20H30FN5O4 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID139426353
Molecular FormulaC20H30FN5O4
Molecular Weight423.49 g/mol
Exact Mass423.23
IUPAC Nametert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO)c(N)cc(F)c21
InChIInChI=1S/C20H30FN5O4/c1-20(2,3)30-19(28)24-12-7-13(11-27)25(10-12)18-14-9-23-26(5-6-29-4)17(14)15(21)8-16(18)22/h8-9,12-13,27H,5-7,10-11,22H2,1-4H3,(H,24,28)/t12-,13-/m0/s1
InChIKeyNTJGLAGOAYLCPG-STQMWFEESA-N
XLogP1.87
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (CID 139426353) is tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is COCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO)c(N)cc(F)c21.
What is the InChIKey of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is NTJGLAGOAYLCPG-STQMWFEESA-N. The full InChI is InChI=1S/C20H30FN5O4/c1-20(2,3)30-19(28)24-12-7-13(11-27)25(10-12)18-14-9-23-26(5-6-29-4)17(14)15(21)8-16(18)22/h8-9,12-13,27H,5-7,10-11,22H2,1-4H3,(H,24,28)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 423.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139426353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).