methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate

C12H16BrFN2O2 — CID 114046540

IUPACmethyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-7(2)4-10(12(17)18-3)16-11-9(14)5-8(13)6-15-11/h5-7,10H,4H2,1-3H3,(H,15,16)
InChIKeyPVPHOHQWANPDNP-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate

methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate (PubChem CID 114046540) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate
PubChem CID114046540
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Namemethyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2/c1-7(2)4-10(12(17)18-3)16-11-9(14)5-8(13)6-15-11/h5-7,10H,4H2,1-3H3,(H,15,16)
InChIKeyPVPHOHQWANPDNP-UHFFFAOYSA-N
XLogP2.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate (CID 114046540) is methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ncc(Br)cc1F.
What is the InChIKey of methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate?
The InChIKey is PVPHOHQWANPDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(2)4-10(12(17)18-3)16-11-9(14)5-8(13)6-15-11/h5-7,10H,4H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate?
methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate has a molecular weight of 319.17 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate is sourced from PubChem (CID 114046540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).