2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide

C25H32FN5O3 — CID 25100085

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCN(C(C)=O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H32FN5O3/c1-5-18-23-20(12-25(3,4)13-21(23)33)31(29-18)16-10-17(26)22(24(27)34)19(11-16)28-15-6-8-30(9-7-15)14(2)32/h10-11,15,28H,5-9,12-13H2,1-4H3,(H2,27,34)
InChIKeyGEXLHNHLNKTCIB-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.25
Rot. Bonds5

About 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide

2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide (PubChem CID 25100085) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide
PubChem CID25100085
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCN(C(C)=O)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H32FN5O3/c1-5-18-23-20(12-25(3,4)13-21(23)33)31(29-18)16-10-17(26)22(24(27)34)19(11-16)28-15-6-8-30(9-7-15)14(2)32/h10-11,15,28H,5-9,12-13H2,1-4H3,(H2,27,34)
InChIKeyGEXLHNHLNKTCIB-UHFFFAOYSA-N
XLogP3.25
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide (CID 25100085) is 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide is CCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCN(C(C)=O)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide?
The InChIKey is GEXLHNHLNKTCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-5-18-23-20(12-25(3,4)13-21(23)33)31(29-18)16-10-17(26)22(24(27)34)19(11-16)28-15-6-8-30(9-7-15)14(2)32/h10-11,15,28H,5-9,12-13H2,1-4H3,(H2,27,34).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide?
2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide has a molecular weight of 469.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-6-fluorobenzamide is sourced from PubChem (CID 25100085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).