5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol

C26H29BrF2N6O3 — CID 165085846

IUPAC5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
SMILESCCn1cc(Cc2cn(C(C)(C)C)nc2-c2ccc(F)cc2[C@@H](C)O)cn1.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C21H27FN4O.C5H2BrFN2O2/c1-6-25-12-15(11-23-25)9-16-13-26(21(3,4)5)24-20(16)18-8-7-17(22)10-19(18)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h7-8,10-14,27H,6,9H2,1-5H3;1-2H/t14-;/m1./s1
InChIKeyVWUYEBUQLQGZQZ-PFEQFJNWSA-N
MW591.46 g/mol
LogP6.20
Rot. Bonds6

About 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol

5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol (PubChem CID 165085846) has the molecular formula C26H29BrF2N6O3 and a molecular weight of 591.46 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
PubChem CID165085846
Molecular FormulaC26H29BrF2N6O3
Molecular Weight591.46 g/mol
Exact Mass590.15
IUPAC Name5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
SMILESCCn1cc(Cc2cn(C(C)(C)C)nc2-c2ccc(F)cc2[C@@H](C)O)cn1.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C21H27FN4O.C5H2BrFN2O2/c1-6-25-12-15(11-23-25)9-16-13-26(21(3,4)5)24-20(16)18-8-7-17(22)10-19(18)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h7-8,10-14,27H,6,9H2,1-5H3;1-2H/t14-;/m1./s1
InChIKeyVWUYEBUQLQGZQZ-PFEQFJNWSA-N
XLogP6.20
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.46
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?
The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol (CID 165085846) is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol is CCn1cc(Cc2cn(C(C)(C)C)nc2-c2ccc(F)cc2[C@@H](C)O)cn1.O=[N+]([O-])c1ncc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?
The InChIKey is VWUYEBUQLQGZQZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H27FN4O.C5H2BrFN2O2/c1-6-25-12-15(11-23-25)9-16-13-26(21(3,4)5)24-20(16)18-8-7-17(22)10-19(18)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h7-8,10-14,27H,6,9H2,1-5H3;1-2H/t14-;/m1./s1.
What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol has a molecular weight of 591.46 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 165085846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).