bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate

C76H79Br6F8N9O21 — CID 158357932

IUPACbis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)C=C(CF)O1.CC(C)OC(=O)c1ncc(Br)cc1C(=O)O.CC(C)OC(=O)c1ncc(Br)cc1C(F)F.CC(C)OC(=O)c1ncc(Br)cc1C=O.CC(C)OC(=O)c1ncc(Br)cc1CO.O=C(O)c1ncc(Br)cc1C(F)F.O=C(O)c1ncc(Br)cc1C(F)F
InChIInChI=1S/C22H29F2N3O5.C10H10BrF2NO2.C10H10BrNO4.C10H12BrNO3.C10H10BrNO3.2C7H4BrF2NO2/c1-20(2,3)31-18(28)27(19(29)32-21(4,5)6)17-26-22(7,11-14(12-23)30-17)15-10-13(25)8-9-16(15)24;1-5(2)16-10(15)8-7(9(12)13)3-6(11)4-14-8;1-5(2)16-10(15)8-7(9(13)14)3-6(11)4-12-8;2*1-6(2)15-10(14)9-7(5-13)3-8(11)4-12-9;2*8-3-1-4(6(9)10)5(7(12)13)11-2-3/h8-11H,12,25H2,1-7H3;3-5,9H,1-2H3;3-5H,1-2H3,(H,13,14);3-4,6,13H,5H2,1-2H3;3-6H,1-2H3;2*1-2,6H,(H,12,13)/t22-;;;;;;/m0....../s1
InChIKeyGTCMAESFTNQLBG-JMCKARTDSA-N
MW2085.92 g/mol
LogP19.57
Rot. Bonds18

About bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate

bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 158357932) has the molecular formula C76H79Br6F8N9O21 and a molecular weight of 2085.92 g/mol. Its IUPAC name is bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID158357932
Molecular FormulaC76H79Br6F8N9O21
Molecular Weight2085.92 g/mol
Exact Mass2079.04
IUPAC Namebis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)C=C(CF)O1.CC(C)OC(=O)c1ncc(Br)cc1C(=O)O.CC(C)OC(=O)c1ncc(Br)cc1C(F)F.CC(C)OC(=O)c1ncc(Br)cc1C=O.CC(C)OC(=O)c1ncc(Br)cc1CO.O=C(O)c1ncc(Br)cc1C(F)F.O=C(O)c1ncc(Br)cc1C(F)F
InChIInChI=1S/C22H29F2N3O5.C10H10BrF2NO2.C10H10BrNO4.C10H12BrNO3.C10H10BrNO3.2C7H4BrF2NO2/c1-20(2,3)31-18(28)27(19(29)32-21(4,5)6)17-26-22(7,11-14(12-23)30-17)15-10-13(25)8-9-16(15)24;1-5(2)16-10(15)8-7(9(12)13)3-6(11)4-14-8;1-5(2)16-10(15)8-7(9(13)14)3-6(11)4-12-8;2*1-6(2)15-10(14)9-7(5-13)3-8(11)4-12-9;2*8-3-1-4(6(9)10)5(7(12)13)11-2-3/h8-11H,12,25H2,1-7H3;3-5,9H,1-2H3;3-5H,1-2H3,(H,13,14);3-4,6,13H,5H2,1-2H3;3-6H,1-2H3;2*1-2,6H,(H,12,13)/t22-;;;;;;/m0....../s1
InChIKeyGTCMAESFTNQLBG-JMCKARTDSA-N
XLogP19.57
TPSA435.19 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002085.92
LogP ≤ 519.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

5-[(4-Fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylic acid;propan-2-yl 3-[2-acetyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,6-dibromo-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 3-amino-4,6-dibromo-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 3-amino-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 158754009

Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate (CID 158357932) is bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)C=C(CF)O1.CC(C)OC(=O)c1ncc(Br)cc1C(=O)O.CC(C)OC(=O)c1ncc(Br)cc1C(F)F.CC(C)OC(=O)c1ncc(Br)cc1C=O.CC(C)OC(=O)c1ncc(Br)cc1CO.O=C(O)c1ncc(Br)cc1C(F)F.O=C(O)c1ncc(Br)cc1C(F)F.
What is the InChIKey of bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is GTCMAESFTNQLBG-JMCKARTDSA-N. The full InChI is InChI=1S/C22H29F2N3O5.C10H10BrF2NO2.C10H10BrNO4.C10H12BrNO3.C10H10BrNO3.2C7H4BrF2NO2/c1-20(2,3)31-18(28)27(19(29)32-21(4,5)6)17-26-22(7,11-14(12-23)30-17)15-10-13(25)8-9-16(15)24;1-5(2)16-10(15)8-7(9(12)13)3-6(11)4-14-8;1-5(2)16-10(15)8-7(9(13)14)3-6(11)4-12-8;2*1-6(2)15-10(14)9-7(5-13)3-8(11)4-12-9;2*8-3-1-4(6(9)10)5(7(12)13)11-2-3/h8-11H,12,25H2,1-7H3;3-5,9H,1-2H3;3-5H,1-2H3,(H,13,14);3-4,6,13H,5H2,1-2H3;3-6H,1-2H3;2*1-2,6H,(H,12,13)/t22-;;;;;;/m0....../s1.
What are the key properties of bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate?
bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 2085.92 g/mol, XLogP of 19.57, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid);5-bromo-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;propan-2-yl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;propan-2-yl 5-bromo-3-formylpyridine-2-carboxylate;propan-2-yl 5-bromo-3-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 158357932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).