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

C26H26FN3O3 — CID 118046409

IUPACmethyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F
InChIInChI=1S/C26H26FN3O3/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/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29)
InChIKeyYTOSNGGSFZKBFY-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.05
Rot. Bonds7

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

methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118046409) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118046409
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Namemethyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F
InChIInChI=1S/C26H26FN3O3/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/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29)
InChIKeyYTOSNGGSFZKBFY-UHFFFAOYSA-N
XLogP5.05
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate (CID 118046409) is 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-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is YTOSNGGSFZKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/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/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29).
What are the key properties of methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 447.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118046409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).