[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate

C18H19BrFN3O4 — CID 121347129

IUPAC[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)Oc1ccc(Br)c(Oc2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C18H19BrFN3O4/c1-10(2)9-14(16(21)24)22-18(25)27-15-8-7-13(19)17(23-15)26-12-5-3-11(20)4-6-12/h3-8,10,14H,9H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1
InChIKeyPPBNDNNRGBRHJA-AWEZNQCLSA-N
MW440.27 g/mol
LogP3.76
Rot. Bonds7

About [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate

[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 121347129) has the molecular formula C18H19BrFN3O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID121347129
Molecular FormulaC18H19BrFN3O4
Molecular Weight440.27 g/mol
Exact Mass439.05
IUPAC Name[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)Oc1ccc(Br)c(Oc2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C18H19BrFN3O4/c1-10(2)9-14(16(21)24)22-18(25)27-15-8-7-13(19)17(23-15)26-12-5-3-11(20)4-6-12/h3-8,10,14H,9H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1
InChIKeyPPBNDNNRGBRHJA-AWEZNQCLSA-N
XLogP3.76
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate (CID 121347129) is [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)Oc1ccc(Br)c(Oc2ccc(F)cc2)n1)C(N)=O.
What is the InChIKey of [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PPBNDNNRGBRHJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19BrFN3O4/c1-10(2)9-14(16(21)24)22-18(25)27-15-8-7-13(19)17(23-15)26-12-5-3-11(20)4-6-12/h3-8,10,14H,9H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1.
What are the key properties of [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate?
[5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 440.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-(4-fluorophenoxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 121347129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).