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

C26H26BrFN6O3 — CID 164718708

IUPAC5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-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(CC2CC2)nn1C
InChIInChI=1S/C26H26BrFN6O3/c1-15(37-24-10-18(27)13-29-26(24)34(35)36)23-11-19(28)6-7-22(23)25-17(14-32(2)31-25)9-21-12-20(30-33(21)3)8-16-4-5-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t15-/m1/s1
InChIKeyRUAXWWRWQGWJQZ-OAHLLOKOSA-N
MW569.44 g/mol
LogP5.71
Rot. Bonds9

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

5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718708) has the molecular formula C26H26BrFN6O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718708
Molecular FormulaC26H26BrFN6O3
Molecular Weight569.44 g/mol
Exact Mass568.12
IUPAC Name5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-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(CC2CC2)nn1C
InChIInChI=1S/C26H26BrFN6O3/c1-15(37-24-10-18(27)13-29-26(24)34(35)36)23-11-19(28)6-7-22(23)25-17(14-32(2)31-25)9-21-12-20(30-33(21)3)8-16-4-5-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t15-/m1/s1
InChIKeyRUAXWWRWQGWJQZ-OAHLLOKOSA-N
XLogP5.71
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718708) is 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC2CC2)nn1C.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is RUAXWWRWQGWJQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26BrFN6O3/c1-15(37-24-10-18(27)13-29-26(24)34(35)36)23-11-19(28)6-7-22(23)25-17(14-32(2)31-25)9-21-12-20(30-33(21)3)8-16-4-5-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t15-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 569.44 g/mol, XLogP of 5.71, 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-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).