ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate

C27H22ClN7O3 — CID 137431595

IUPACethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-12-16)14-31-26(36)24-25(29)34-22(15-6-4-3-5-7-15)23(33-24)17-10-18-13-32-35-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,34)(H,31,36)(H,32,35)
InChIKeyNCMXOYVOLCMLIF-UHFFFAOYSA-N
MW527.97 g/mol
LogP4.42
Rot. Bonds7

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

ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 137431595) has the molecular formula C27H22ClN7O3 and a molecular weight of 527.97 g/mol. Its IUPAC name is ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID137431595
Molecular FormulaC27H22ClN7O3
Molecular Weight527.97 g/mol
Exact Mass527.15
IUPAC Nameethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1
InChIInChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-12-16)14-31-26(36)24-25(29)34-22(15-6-4-3-5-7-15)23(33-24)17-10-18-13-32-35-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,34)(H,31,36)(H,32,35)
InChIKeyNCMXOYVOLCMLIF-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 137431595) is ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)nc1.
What is the InChIKey of ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is NCMXOYVOLCMLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O3/c1-2-38-27(37)16-8-9-19(30-12-16)14-31-26(36)24-25(29)34-22(15-6-4-3-5-7-15)23(33-24)17-10-18-13-32-35-21(18)20(28)11-17/h3-13H,2,14H2,1H3,(H2,29,34)(H,31,36)(H,32,35).
What are the key properties of ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate?
ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 527.97 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazine-2-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 137431595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).