methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

C21H26FN5O3 — CID 59690111

IUPACmethyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3F)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26FN5O3/c1-14(2)18-13-26(19-12-23-17(11-24-19)20(28)30-3)8-9-27(18)21(29)25-10-15-6-4-5-7-16(15)22/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,25,29)
InChIKeyNHRGZEPALJTBTE-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.46
Rot. Bonds5

About methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59690111) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59690111
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Namemethyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3F)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26FN5O3/c1-14(2)18-13-26(19-12-23-17(11-24-19)20(28)30-3)8-9-27(18)21(29)25-10-15-6-4-5-7-16(15)22/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,25,29)
InChIKeyNHRGZEPALJTBTE-UHFFFAOYSA-N
XLogP2.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59690111) is methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3F)C(C(C)C)C2)cn1.
What is the InChIKey of methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is NHRGZEPALJTBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14(2)18-13-26(19-12-23-17(11-24-19)20(28)30-3)8-9-27(18)21(29)25-10-15-6-4-5-7-16(15)22/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,25,29).
What are the key properties of methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59690111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).