ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate

C27H22ClN7O3 — CID 137430459

IUPACethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-13-16)12-21(36)32-26-25(29)33-23(15-6-4-3-5-7-15)24(34-26)17-10-18-14-31-35-22(18)20(28)11-17/h3-11,13-14H,2,12H2,1H3,(H2,29,33)(H,31,35)(H,32,34,36)
InChIKeyYJEYLMFXAIUJRH-UHFFFAOYSA-N
MW527.97 g/mol
LogP4.68
Rot. Bonds7

About ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate

ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 137430459) has the molecular formula C27H22ClN7O3 and a molecular weight of 527.97 g/mol. Its IUPAC name is ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
PubChem CID137430459
Molecular FormulaC27H22ClN7O3
Molecular Weight527.97 g/mol
Exact Mass527.15
IUPAC Nameethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-13-16)12-21(36)32-26-25(29)33-23(15-6-4-3-5-7-15)24(34-26)17-10-18-14-31-35-22(18)20(28)11-17/h3-11,13-14H,2,12H2,1H3,(H2,29,33)(H,31,35)(H,32,34,36)
InChIKeyYJEYLMFXAIUJRH-UHFFFAOYSA-N
XLogP4.68
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate (CID 137430459) is ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1.
What is the InChIKey of ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?
The InChIKey is YJEYLMFXAIUJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-13-16)12-21(36)32-26-25(29)33-23(15-6-4-3-5-7-15)24(34-26)17-10-18-14-31-35-22(18)20(28)11-17/h3-11,13-14H,2,12H2,1H3,(H2,29,33)(H,31,35)(H,32,34,36).
What are the key properties of ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?
ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 527.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 137430459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).