2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid

C20H23FN6O3 — CID 136994307

IUPAC2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3cccc(F)c23)CN1C(=O)O
InChIInChI=1S/C20H23FN6O3/c1-20(2,3)14-8-11(9-27(14)19(29)30)22-17-15-10(5-4-6-12(15)21)7-13(23-17)16-24-18(28)26-25-16/h4-7,11,14H,8-9H2,1-3H3,(H,22,23)(H,29,30)(H2,24,25,26,28)
InChIKeyBHYVZHQDKGCMCK-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.03
Rot. Bonds3

About 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid

2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 136994307) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID136994307
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3cccc(F)c23)CN1C(=O)O
InChIInChI=1S/C20H23FN6O3/c1-20(2,3)14-8-11(9-27(14)19(29)30)22-17-15-10(5-4-6-12(15)21)7-13(23-17)16-24-18(28)26-25-16/h4-7,11,14H,8-9H2,1-3H3,(H,22,23)(H,29,30)(H2,24,25,26,28)
InChIKeyBHYVZHQDKGCMCK-UHFFFAOYSA-N
XLogP3.03
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid (CID 136994307) is 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)C1CC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3cccc(F)c23)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is BHYVZHQDKGCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c1-20(2,3)14-8-11(9-27(14)19(29)30)22-17-15-10(5-4-6-12(15)21)7-13(23-17)16-24-18(28)26-25-16/h4-7,11,14H,8-9H2,1-3H3,(H,22,23)(H,29,30)(H2,24,25,26,28).
What are the key properties of 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid?
2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[8-fluoro-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136994307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).