2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid

C11H12BrF2N3O3 — CID 141406577

IUPAC2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid
SMILESC[C@H](Nc1cc(Br)ncc1NC(=O)C(=O)O)C(C)(F)F
InChIInChI=1S/C11H12BrF2N3O3/c1-5(11(2,13)14)16-6-3-8(12)15-4-7(6)17-9(18)10(19)20/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyWRISEHUYZANEQB-YFKPBYRVSA-N
MW352.14 g/mol
LogP2.32
Rot. Bonds4

About 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid

2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 141406577) has the molecular formula C11H12BrF2N3O3 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid
PubChem CID141406577
Molecular FormulaC11H12BrF2N3O3
Molecular Weight352.14 g/mol
Exact Mass351.00
IUPAC Name2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid
SMILESC[C@H](Nc1cc(Br)ncc1NC(=O)C(=O)O)C(C)(F)F
InChIInChI=1S/C11H12BrF2N3O3/c1-5(11(2,13)14)16-6-3-8(12)15-4-7(6)17-9(18)10(19)20/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyWRISEHUYZANEQB-YFKPBYRVSA-N
XLogP2.32
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid with MolForge

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Related Compounds

N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide
CID 90176651
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-hydroxyazanium
CID 144632987
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
CID 127006742
2-bromo-5-ethanimidoyl-N-propan-2-ylpyridin-4-amine
CID 144767861
5-bromo-N-(1,1,1-trifluoropropan-2-yl)pyrazin-2-amine
CID 130935208
2-bromo-5-fluoro-N-propan-2-ylpyridine-4-carboxamide
CID 155818610
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
methyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097925
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
2-[4,5-dichloro-2-(oxaloamino)anilino]-2-oxoacetic acid
CID 15300494

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid (CID 141406577) is 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid is C[C@H](Nc1cc(Br)ncc1NC(=O)C(=O)O)C(C)(F)F.
What is the InChIKey of 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid?
The InChIKey is WRISEHUYZANEQB-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H12BrF2N3O3/c1-5(11(2,13)14)16-6-3-8(12)15-4-7(6)17-9(18)10(19)20/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1.
What are the key properties of 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid?
2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 352.14 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-4-[[(2S)-3,3-difluorobutan-2-yl]amino]-3-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 141406577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).