1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C25H35F2N3O4 — CID 162170969

IUPAC1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)CC(C)(C)C)CC3)cc2c1OC(F)F
InChIInChI=1S/C25H35F2N3O4/c1-25(2,3)14-22(32)29-11-9-17(10-12-29)15-30-16-19-20(28-30)8-7-18(23(19)34-24(26)27)21(31)6-5-13-33-4/h7-8,16-17,24H,5-6,9-15H2,1-4H3
InChIKeyZNTZDIFHTSEUFS-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.92
Rot. Bonds10

About 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 162170969) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID162170969
Molecular FormulaC25H35F2N3O4
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CCN(C(=O)CC(C)(C)C)CC3)cc2c1OC(F)F
InChIInChI=1S/C25H35F2N3O4/c1-25(2,3)14-22(32)29-11-9-17(10-12-29)15-30-16-19-20(28-30)8-7-18(23(19)34-24(26)27)21(31)6-5-13-33-4/h7-8,16-17,24H,5-6,9-15H2,1-4H3
InChIKeyZNTZDIFHTSEUFS-UHFFFAOYSA-N
XLogP4.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 162170969) is 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is COCCCC(=O)c1ccc2nn(CC3CCN(C(=O)CC(C)(C)C)CC3)cc2c1OC(F)F.
What is the InChIKey of 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ZNTZDIFHTSEUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O4/c1-25(2,3)14-22(32)29-11-9-17(10-12-29)15-30-16-19-20(28-30)8-7-18(23(19)34-24(26)27)21(31)6-5-13-33-4/h7-8,16-17,24H,5-6,9-15H2,1-4H3.
What are the key properties of 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 479.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 162170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).