pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C23H22ClN7O2 — CID 137431002

IUPACpyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)OCC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H22ClN7O2/c1-31-8-5-17(30-31)20-19(15-9-14-3-2-6-27-18(14)16(24)10-15)28-21(22(25)29-20)23(32)33-12-13-4-7-26-11-13/h2-3,5-6,8-10,13,26H,4,7,11-12H2,1H3,(H2,25,29)
InChIKeyUEVKBQIFLPOQIR-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.09
Rot. Bonds5

About pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137431002) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namepyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137431002
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Namepyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)OCC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H22ClN7O2/c1-31-8-5-17(30-31)20-19(15-9-14-3-2-6-27-18(14)16(24)10-15)28-21(22(25)29-20)23(32)33-12-13-4-7-26-11-13/h2-3,5-6,8-10,13,26H,4,7,11-12H2,1H3,(H2,25,29)
InChIKeyUEVKBQIFLPOQIR-UHFFFAOYSA-N
XLogP3.09
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137431002) is pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is Cn1ccc(-c2nc(N)c(C(=O)OCC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is UEVKBQIFLPOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-31-8-5-17(30-31)20-19(15-9-14-3-2-6-27-18(14)16(24)10-15)28-21(22(25)29-20)23(32)33-12-13-4-7-26-11-13/h2-3,5-6,8-10,13,26H,4,7,11-12H2,1H3,(H2,25,29).
What are the key properties of pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 463.93 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137431002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).