ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate

C26H23ClN8O3 — CID 137431552

IUPACethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3cn(C)cn3)nc2N)cc1
InChIInChI=1S/C26H23ClN8O3/c1-3-38-26(37)15-6-4-14(5-7-15)10-29-25(36)23-24(28)33-22(19-12-35(2)13-30-19)21(32-23)16-8-17-11-31-34-20(17)18(27)9-16/h4-9,11-13H,3,10H2,1-2H3,(H2,28,33)(H,29,36)(H,31,34)
InChIKeyFAVBXMIANCNBHR-UHFFFAOYSA-N
MW530.98 g/mol
LogP3.76
Rot. Bonds7

About ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate

ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate (PubChem CID 137431552) has the molecular formula C26H23ClN8O3 and a molecular weight of 530.98 g/mol. Its IUPAC name is ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate
PubChem CID137431552
Molecular FormulaC26H23ClN8O3
Molecular Weight530.98 g/mol
Exact Mass530.16
IUPAC Nameethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3cn(C)cn3)nc2N)cc1
InChIInChI=1S/C26H23ClN8O3/c1-3-38-26(37)15-6-4-14(5-7-15)10-29-25(36)23-24(28)33-22(19-12-35(2)13-30-19)21(32-23)16-8-17-11-31-34-20(17)18(27)9-16/h4-9,11-13H,3,10H2,1-2H3,(H2,28,33)(H,29,36)(H,31,34)
InChIKeyFAVBXMIANCNBHR-UHFFFAOYSA-N
XLogP3.76
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate (CID 137431552) is ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3cn(C)cn3)nc2N)cc1.
What is the InChIKey of ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate?
The InChIKey is FAVBXMIANCNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O3/c1-3-38-26(37)15-6-4-14(5-7-15)10-29-25(36)23-24(28)33-22(19-12-35(2)13-30-19)21(32-23)16-8-17-11-31-34-20(17)18(27)9-16/h4-9,11-13H,3,10H2,1-2H3,(H2,28,33)(H,29,36)(H,31,34).
What are the key properties of ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate?
ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate has a molecular weight of 530.98 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylimidazol-4-yl)pyrazine-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 137431552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).