5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C24H22BrF3N6O3 — CID 164718877

IUPAC5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cc(CC(F)F)nn1C
InChIInChI=1S/C24H22BrF3N6O3/c1-13(37-21-7-15(25)11-29-24(21)34(35)36)20-8-16(26)4-5-19(20)23-14(12-32(2)31-23)6-18-9-17(10-22(27)28)30-33(18)3/h4-5,7-9,11-13,22H,6,10H2,1-3H3/t13-/m1/s1
InChIKeyWUGOQYOKUNBIHA-CYBMUJFWSA-N
MW579.38 g/mol
LogP5.56
Rot. Bonds9

About 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718877) has the molecular formula C24H22BrF3N6O3 and a molecular weight of 579.38 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718877
Molecular FormulaC24H22BrF3N6O3
Molecular Weight579.38 g/mol
Exact Mass578.09
IUPAC Name5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cc(CC(F)F)nn1C
InChIInChI=1S/C24H22BrF3N6O3/c1-13(37-21-7-15(25)11-29-24(21)34(35)36)20-8-16(26)4-5-19(20)23-14(12-32(2)31-23)6-18-9-17(10-22(27)28)30-33(18)3/h4-5,7-9,11-13,22H,6,10H2,1-3H3/t13-/m1/s1
InChIKeyWUGOQYOKUNBIHA-CYBMUJFWSA-N
XLogP5.56
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
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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Related Compounds

Zidesamtinib
CID 166560233
Neladalkib
CID 164718816
Neladalkib, (S)-
CID 169290095
US20250326769, Example 4
CID 164719357
US20250326769, Example 14
CID 171529317
3-[1-(2-Bromo-5-fluorophenyl)ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 68209684
3-[1-(5-Fluoro-2-pyrazol-1-ylphenyl)ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 89713084
3-[2-(5-Fluoro-2-pyrazol-1-ylphenyl)ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 89713085
3-[1-(5-Fluoro-2-pyrazol-1-ylphenyl)ethoxy]-2-nitropyridine
CID 89713088
5-Bromo-3-[1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]pyridin-2-amine
CID 89713207
3-[[2-[1-[(2-Amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
CID 89816323
2-[2-[(5-Bromo-2-pyridinyl)oxymethyl]phenyl]-6-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 91517973

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718877) is 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)cc1Cc1cc(CC(F)F)nn1C.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is WUGOQYOKUNBIHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22BrF3N6O3/c1-13(37-21-7-15(25)11-29-24(21)34(35)36)20-8-16(26)4-5-19(20)23-14(12-32(2)31-23)6-18-9-17(10-22(27)28)30-33(18)3/h4-5,7-9,11-13,22H,6,10H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 579.38 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).