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

C23H33ClFN3O8 — CID 141315223

IUPAC6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)c1nc(Cl)c(C(=O)O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33ClFN3O8/c1-21(2,3)34-18(31)27(16-14(25)12-13(17(29)30)15(24)26-16)10-11-28(19(32)35-22(4,5)6)20(33)36-23(7,8)9/h12H,10-11H2,1-9H3,(H,29,30)
InChIKeyAPDOAYRDYQINOH-UHFFFAOYSA-N
MW533.98 g/mol
LogP5.49
Rot. Bonds5

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

6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid (PubChem CID 141315223) has the molecular formula C23H33ClFN3O8 and a molecular weight of 533.98 g/mol. Its IUPAC name is 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
PubChem CID141315223
Molecular FormulaC23H33ClFN3O8
Molecular Weight533.98 g/mol
Exact Mass533.19
IUPAC Name6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)c1nc(Cl)c(C(=O)O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33ClFN3O8/c1-21(2,3)34-18(31)27(16-14(25)12-13(17(29)30)15(24)26-16)10-11-28(19(32)35-22(4,5)6)20(33)36-23(7,8)9/h12H,10-11H2,1-9H3,(H,29,30)
InChIKeyAPDOAYRDYQINOH-UHFFFAOYSA-N
XLogP5.49
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176760437
tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126673446
2-[2-[3-[(3-amino-6-methoxy-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-difluoroanilino]-4,5-difluorobenzoic acid
CID 170437872
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 87393428
tert-butyl N-(3-ethyl-5-fluoro-2,4-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91096614
2,6-dichloro-5-fluoropyridine-3-carboxylic acid;pyridine
CID 23129198
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10622550
2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 87761077
tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 90280386
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124

Frequently Asked Questions

What is the IUPAC name of 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 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) is 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)c1nc(Cl)c(C(=O)O)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid?
The InChIKey is APDOAYRDYQINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClFN3O8/c1-21(2,3)34-18(31)27(16-14(25)12-13(17(29)30)15(24)26-16)10-11-28(19(32)35-22(4,5)6)20(33)36-23(7,8)9/h12H,10-11H2,1-9H3,(H,29,30).
What are the key properties of 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid?
6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid has a molecular weight of 533.98 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 141315223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).