1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane

C24H31F2N3O2S — CID 162359648

IUPAC1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane
SMILESCC.CNC1(C)CCSC1.Cc1nn(-c2cccc(OC(F)F)c2)c2ccc(C=O)cc12
InChIInChI=1S/C16H12F2N2O2.C6H13NS.C2H6/c1-10-14-7-11(9-21)5-6-15(14)20(19-10)12-3-2-4-13(8-12)22-16(17)18;1-6(7-2)3-4-8-5-6;1-2/h2-9,16H,1H3;7H,3-5H2,1-2H3;1-2H3
InChIKeyJKSXZYKMRLILHI-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.88
Rot. Bonds5

About 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane

1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane (PubChem CID 162359648) has the molecular formula C24H31F2N3O2S and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane
PubChem CID162359648
Molecular FormulaC24H31F2N3O2S
Molecular Weight463.59 g/mol
Exact Mass463.21
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane
SMILESCC.CNC1(C)CCSC1.Cc1nn(-c2cccc(OC(F)F)c2)c2ccc(C=O)cc12
InChIInChI=1S/C16H12F2N2O2.C6H13NS.C2H6/c1-10-14-7-11(9-21)5-6-15(14)20(19-10)12-3-2-4-13(8-12)22-16(17)18;1-6(7-2)3-4-8-5-6;1-2/h2-9,16H,1H3;7H,3-5H2,1-2H3;1-2H3
InChIKeyJKSXZYKMRLILHI-UHFFFAOYSA-N
XLogP5.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-methyl-N-(3-methyl-1-oxothiolan-3-yl)indazole-5-carboxamide
CID 162359601
3-(3-methylindazol-1-yl)benzaldehyde
CID 105497706
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthietan-3-yl)-3-(oxan-4-yl)indazole-5-carboxamide
CID 162359561
3-chloro-1-(3-methoxyphenyl)indazole-5-carbaldehyde
CID 176677787
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457159
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide
CID 162359478
3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359368
4-(difluoromethoxy)benzaldehyde
CID 2736986
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane (CID 162359648) is 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane is CC.CNC1(C)CCSC1.Cc1nn(-c2cccc(OC(F)F)c2)c2ccc(C=O)cc12.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane?
The InChIKey is JKSXZYKMRLILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2.C6H13NS.C2H6/c1-10-14-7-11(9-21)5-6-15(14)20(19-10)12-3-2-4-13(8-12)22-16(17)18;1-6(7-2)3-4-8-5-6;1-2/h2-9,16H,1H3;7H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane?
1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane has a molecular weight of 463.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-methylindazole-5-carbaldehyde;N,3-dimethylthiolan-3-amine;ethane is sourced from PubChem (CID 162359648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).