tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate

C22H19ClFN5O2 — CID 67521440

IUPACtert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(N)c(-c3cc4ccc(F)c(Cl)c4cn3)c2)cn1
InChIInChI=1S/C22H19ClFN5O2/c1-22(2,3)31-21(30)29-11-14(9-28-29)13-6-15(20(25)27-8-13)18-7-12-4-5-17(24)19(23)16(12)10-26-18/h4-11H,1-3H3,(H2,25,27)
InChIKeyRNQKQDMRGFTSLG-UHFFFAOYSA-N
MW439.88 g/mol
LogP5.32
Rot. Bonds2

About tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate

tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate (PubChem CID 67521440) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate
PubChem CID67521440
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Nametert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(N)c(-c3cc4ccc(F)c(Cl)c4cn3)c2)cn1
InChIInChI=1S/C22H19ClFN5O2/c1-22(2,3)31-21(30)29-11-14(9-28-29)13-6-15(20(25)27-8-13)18-7-12-4-5-17(24)19(23)16(12)10-26-18/h4-11H,1-3H3,(H2,25,27)
InChIKeyRNQKQDMRGFTSLG-UHFFFAOYSA-N
XLogP5.32
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate (CID 67521440) is tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cnc(N)c(-c3cc4ccc(F)c(Cl)c4cn3)c2)cn1.
What is the InChIKey of tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate?
The InChIKey is RNQKQDMRGFTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-22(2,3)31-21(30)29-11-14(9-28-29)13-6-15(20(25)27-8-13)18-7-12-4-5-17(24)19(23)16(12)10-26-18/h4-11H,1-3H3,(H2,25,27).
What are the key properties of tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate?
tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate has a molecular weight of 439.88 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-amino-5-(8-chloro-7-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazole-1-carboxylate is sourced from PubChem (CID 67521440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).