methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

C21H26FN5O3 — CID 59690625

IUPACmethyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3cc(C)ccc3F)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26FN5O3/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-9-14(3)5-6-15(16)22/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29)
InChIKeyOLHNWKMYHNFEKP-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.09
Rot. Bonds4

About methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59690625) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59690625
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Namemethyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3cc(C)ccc3F)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26FN5O3/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-9-14(3)5-6-15(16)22/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29)
InChIKeyOLHNWKMYHNFEKP-UHFFFAOYSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.09
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-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59690625) is methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)Nc3cc(C)ccc3F)C(C(C)C)C2)cn1.
What is the InChIKey of methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is OLHNWKMYHNFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-9-14(3)5-6-15(16)22/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29).
What are the key properties of methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).