4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid

C16H19BrClFN2O6 — CID 175554842

IUPAC4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)c(Cl)nc(Br)c1C(=O)O
InChIInChI=1S/C16H19BrClFN2O6/c1-15(2,3)26-13(24)21(14(25)27-16(4,5)6)9-7(12(22)23)10(17)20-11(18)8(9)19/h1-6H3,(H,22,23)
InChIKeyDDGTVWDLSVYPFL-UHFFFAOYSA-N
MW469.69 g/mol
LogP5.01
Rot. Bonds2

About 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid

4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid (PubChem CID 175554842) has the molecular formula C16H19BrClFN2O6 and a molecular weight of 469.69 g/mol. Its IUPAC name is 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
PubChem CID175554842
Molecular FormulaC16H19BrClFN2O6
Molecular Weight469.69 g/mol
Exact Mass468.01
IUPAC Name4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)c(Cl)nc(Br)c1C(=O)O
InChIInChI=1S/C16H19BrClFN2O6/c1-15(2,3)26-13(24)21(14(25)27-16(4,5)6)9-7(12(22)23)10(17)20-11(18)8(9)19/h1-6H3,(H,22,23)
InChIKeyDDGTVWDLSVYPFL-UHFFFAOYSA-N
XLogP5.01
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-(6-chloro-3-methoxy-5-methylpyridazin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177000065
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559
tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170330345
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 172558948
tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate
CID 89421760
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
6-bromo-5-chloropyridin-2-amine;tert-butyl N-(6-bromo-5-chloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 161472878
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-[2-chloro-3-[(E)-2-ethoxyethenyl]-5-fluoro-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177300717
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172820639
6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
CID 141315223

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid (CID 175554842) is 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)c(Cl)nc(Br)c1C(=O)O.
What is the InChIKey of 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid?
The InChIKey is DDGTVWDLSVYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFN2O6/c1-15(2,3)26-13(24)21(14(25)27-16(4,5)6)9-7(12(22)23)10(17)20-11(18)8(9)19/h1-6H3,(H,22,23).
What are the key properties of 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid?
4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid has a molecular weight of 469.69 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 175554842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).