2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide

C24H24FN3O3 — CID 45216508

IUPAC2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H24FN3O3/c1-24(2)11-19(27-23(29)9-15-6-7-21-22(8-15)31-14-30-21)18-13-26-28(20(18)12-24)17-5-3-4-16(25)10-17/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,27,29)
InChIKeyXMGZNGGRKIORPB-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.11
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide (PubChem CID 45216508) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
PubChem CID45216508
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H24FN3O3/c1-24(2)11-19(27-23(29)9-15-6-7-21-22(8-15)31-14-30-21)18-13-26-28(20(18)12-24)17-5-3-4-16(25)10-17/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,27,29)
InChIKeyXMGZNGGRKIORPB-UHFFFAOYSA-N
XLogP4.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 25460962
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide;hydrochloride
CID 154898311
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-pyrazol-1-ylpropanamide
CID 45175775
N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 26321368
N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 26321370
2-(3-chloro-6-oxopyridazin-1-yl)-N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 42509767
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 72857429
N-[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 97141764
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]quinoxaline-5-carboxamide
CID 45214218
3-[[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 26335145
N-[(4R)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 42213796
2-ethyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazole-3-carboxamide
CID 24817234

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide (CID 45216508) is 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide is CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide?
The InChIKey is XMGZNGGRKIORPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-24(2)11-19(27-23(29)9-15-6-7-21-22(8-15)31-14-30-21)18-13-26-28(20(18)12-24)17-5-3-4-16(25)10-17/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,27,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide has a molecular weight of 421.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide is sourced from PubChem (CID 45216508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).