2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

C16H14BrF2N3O2 — CID 175412042

IUPAC2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1Cc1cnc(NCc2cc(Br)c(F)cc2F)cn1
InChIInChI=1S/C16H14BrF2N3O2/c17-12-3-9(13(18)4-14(12)19)5-21-15-7-20-10(6-22-15)1-8-2-11(8)16(23)24/h3-4,6-8,11H,1-2,5H2,(H,21,22)(H,23,24)
InChIKeyUIIPBTUEEHPLLE-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.39
Rot. Bonds6

About 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 175412042) has the molecular formula C16H14BrF2N3O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID175412042
Molecular FormulaC16H14BrF2N3O2
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1Cc1cnc(NCc2cc(Br)c(F)cc2F)cn1
InChIInChI=1S/C16H14BrF2N3O2/c17-12-3-9(13(18)4-14(12)19)5-21-15-7-20-10(6-22-15)1-8-2-11(8)16(23)24/h3-4,6-8,11H,1-2,5H2,(H,21,22)(H,23,24)
InChIKeyUIIPBTUEEHPLLE-UHFFFAOYSA-N
XLogP3.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 175412042) is 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1Cc1cnc(NCc2cc(Br)c(F)cc2F)cn1.
What is the InChIKey of 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UIIPBTUEEHPLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N3O2/c17-12-3-9(13(18)4-14(12)19)5-21-15-7-20-10(6-22-15)1-8-2-11(8)16(23)24/h3-4,6-8,11H,1-2,5H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 398.21 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).