5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C24H22BrF3N6O4 — CID 164718556

IUPAC5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(OC)n1
InChIInChI=1S/C24H22BrF3N6O4/c1-4-32-12-14(24(31-32)37-3)7-17-10-19(22(27)28)30-33(17)20-6-5-16(26)9-18(20)13(2)38-21-8-15(25)11-29-23(21)34(35)36/h5-6,8-13,22H,4,7H2,1-3H3/t13-/m1/s1
InChIKeyAQWWNZSBQOCOMJ-CYBMUJFWSA-N
MW595.38 g/mol
LogP5.97
Rot. Bonds10

About 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718556) has the molecular formula C24H22BrF3N6O4 and a molecular weight of 595.38 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718556
Molecular FormulaC24H22BrF3N6O4
Molecular Weight595.38 g/mol
Exact Mass594.08
IUPAC Name5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(OC)n1
InChIInChI=1S/C24H22BrF3N6O4/c1-4-32-12-14(24(31-32)37-3)7-17-10-19(22(27)28)30-33(17)20-6-5-16(26)9-18(20)13(2)38-21-8-15(25)11-29-23(21)34(35)36/h5-6,8-13,22H,4,7H2,1-3H3/t13-/m1/s1
InChIKeyAQWWNZSBQOCOMJ-CYBMUJFWSA-N
XLogP5.97
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718556) is 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(OC)n1.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is AQWWNZSBQOCOMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22BrF3N6O4/c1-4-32-12-14(24(31-32)37-3)7-17-10-19(22(27)28)30-33(17)20-6-5-16(26)9-18(20)13(2)38-21-8-15(25)11-29-23(21)34(35)36/h5-6,8-13,22H,4,7H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 595.38 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).