(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate

C27H21ClN6O4 — CID 137431678

IUPAC(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H21ClN6O4/c1-2-37-26(35)16-8-9-19(30-12-16)14-38-27(36)24-25(29)33-22(15-6-4-3-5-7-15)23(32-24)17-10-18-13-31-34-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,33)(H,31,34)
InChIKeyKGWOALFEGYJIAS-UHFFFAOYSA-N
MW528.96 g/mol
LogP4.85
Rot. Bonds7

About (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate

(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137431678) has the molecular formula C27H21ClN6O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137431678
Molecular FormulaC27H21ClN6O4
Molecular Weight528.96 g/mol
Exact Mass528.13
IUPAC Name(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H21ClN6O4/c1-2-37-26(35)16-8-9-19(30-12-16)14-38-27(36)24-25(29)33-22(15-6-4-3-5-7-15)23(32-24)17-10-18-13-31-34-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,33)(H,31,34)
InChIKeyKGWOALFEGYJIAS-UHFFFAOYSA-N
XLogP4.85
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-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 (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate (CID 137431678) is (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate is CCOC(=O)c1ccc(COC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1.
What is the InChIKey of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is KGWOALFEGYJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O4/c1-2-37-26(35)16-8-9-19(30-12-16)14-38-27(36)24-25(29)33-22(15-6-4-3-5-7-15)23(32-24)17-10-18-13-31-34-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,33)(H,31,34).
What are the key properties of (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate?
(5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 528.96 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-pyridinyl)methyl 3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137431678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).