methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate

C38H35BrF2N6O5 — CID 118049758

IUPACmethyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F
InChIInChI=1S/C26H26FN3O3.C12H9BrFN3O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);2-5H,1H3,(H2,15,16)
InChIKeyLOIKZUFVKFMYKA-UHFFFAOYSA-N
MW773.64 g/mol
LogP7.47
Rot. Bonds9

About methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate

methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049758) has the molecular formula C38H35BrF2N6O5 and a molecular weight of 773.64 g/mol. Its IUPAC name is methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049758
Molecular FormulaC38H35BrF2N6O5
Molecular Weight773.64 g/mol
Exact Mass772.18
IUPAC Namemethyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F
InChIInChI=1S/C26H26FN3O3.C12H9BrFN3O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);2-5H,1H3,(H2,15,16)
InChIKeyLOIKZUFVKFMYKA-UHFFFAOYSA-N
XLogP7.47
TPSA165.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.64
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate (CID 118049758) is methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is LOIKZUFVKFMYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C12H9BrFN3O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);2-5H,1H3,(H2,15,16).
What are the key properties of methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 773.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).