tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C26H26ClFN6O2 — CID 67521043

IUPACtert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn2)C1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-7-6-17(14-33)34-13-16(11-32-34)15-8-19(24(29)31-10-15)23-9-18-20(12-30-23)22(28)5-4-21(18)27/h4-5,8-13,17H,6-7,14H2,1-3H3,(H2,29,31)/t17-/m1/s1
InChIKeyMJTAXXCLBBJFSZ-QGZVFWFLSA-N
MW508.99 g/mol
LogP5.72
Rot. Bonds3

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

tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 67521043) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID67521043
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Nametert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn2)C1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-7-6-17(14-33)34-13-16(11-32-34)15-8-19(24(29)31-10-15)23-9-18-20(12-30-23)22(28)5-4-21(18)27/h4-5,8-13,17H,6-7,14H2,1-3H3,(H2,29,31)/t17-/m1/s1
InChIKeyMJTAXXCLBBJFSZ-QGZVFWFLSA-N
XLogP5.72
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 67521043) is tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3cnc(N)c(-c4cc5c(Cl)ccc(F)c5cn4)c3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is MJTAXXCLBBJFSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)33-7-6-17(14-33)34-13-16(11-32-34)15-8-19(24(29)31-10-15)23-9-18-20(12-30-23)22(28)5-4-21(18)27/h4-5,8-13,17H,6-7,14H2,1-3H3,(H2,29,31)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67521043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).