propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate

C25H29Br2FN2O4 — CID 59158527

IUPACpropan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1c(C(=O)OC(C)C)nc(Br)c(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C25H29Br2FN2O4/c1-14(2)13-30(24(32)34-25(5,6)7)21-19(26)18(12-16-8-10-17(28)11-9-16)22(27)29-20(21)23(31)33-15(3)4/h8-11,15H,1,12-13H2,2-7H3
InChIKeyCRCADJFMQRUUHR-UHFFFAOYSA-N
MW600.32 g/mol
LogP7.22
Rot. Bonds7

About propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate

propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate (PubChem CID 59158527) has the molecular formula C25H29Br2FN2O4 and a molecular weight of 600.32 g/mol. Its IUPAC name is propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate
PubChem CID59158527
Molecular FormulaC25H29Br2FN2O4
Molecular Weight600.32 g/mol
Exact Mass598.05
IUPAC Namepropan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1c(C(=O)OC(C)C)nc(Br)c(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C25H29Br2FN2O4/c1-14(2)13-30(24(32)34-25(5,6)7)21-19(26)18(12-16-8-10-17(28)11-9-16)22(27)29-20(21)23(31)33-15(3)4/h8-11,15H,1,12-13H2,2-7H3
InChIKeyCRCADJFMQRUUHR-UHFFFAOYSA-N
XLogP7.22
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.32
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 143931883
propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)pyridine-2-carboxylate
CID 91058230
tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 143931952
ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
CID 143931754
propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 70930011
propan-2-yl 3-amino-6-bromo-5-fluoropyridine-2-carboxylate
CID 141395884
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
CID 175491921
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
CID 144619806
methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
CID 59158330
tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
CID 91247283
propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate
CID 59158439

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate (CID 59158527) is propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate is C=C(C)CN(C(=O)OC(C)(C)C)c1c(C(=O)OC(C)C)nc(Br)c(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate?
The InChIKey is CRCADJFMQRUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Br2FN2O4/c1-14(2)13-30(24(32)34-25(5,6)7)21-19(26)18(12-16-8-10-17(28)11-9-16)22(27)29-20(21)23(31)33-15(3)4/h8-11,15H,1,12-13H2,2-7H3.
What are the key properties of propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate?
propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate has a molecular weight of 600.32 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 59158527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).