6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

C21H15Cl2F2N3O2 — CID 122620371

IUPAC6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cc(Cl)ncc3Cl)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C21H15Cl2F2N3O2/c1-27-20(29)14-7-6-12(15-9-19(23)26-10-16(15)22)8-17(14)28(27)11-13-4-2-3-5-18(13)30-21(24)25/h2-10,21H,11H2,1H3
InChIKeyDQYWBAMGWBZXNH-UHFFFAOYSA-N
MW450.27 g/mol
LogP5.36
Rot. Bonds5

About 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620371) has the molecular formula C21H15Cl2F2N3O2 and a molecular weight of 450.27 g/mol. Its IUPAC name is 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
PubChem CID122620371
Molecular FormulaC21H15Cl2F2N3O2
Molecular Weight450.27 g/mol
Exact Mass449.05
IUPAC Name6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cc(Cl)ncc3Cl)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C21H15Cl2F2N3O2/c1-27-20(29)14-7-6-12(15-9-19(23)26-10-16(15)22)8-17(14)28(27)11-13-4-2-3-5-18(13)30-21(24)25/h2-10,21H,11H2,1H3
InChIKeyDQYWBAMGWBZXNH-UHFFFAOYSA-N
XLogP5.36
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (CID 122620371) is 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is Cn1c(=O)c2ccc(-c3cc(Cl)ncc3Cl)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is DQYWBAMGWBZXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O2/c1-27-20(29)14-7-6-12(15-9-19(23)26-10-16(15)22)8-17(14)28(27)11-13-4-2-3-5-18(13)30-21(24)25/h2-10,21H,11H2,1H3.
What are the key properties of 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 450.27 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).