2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide

C22H31FN4O3 — CID 118939319

IUPAC2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NCC(OC)OC)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C22H31FN4O3/c1-6-16-14-7-8-22(2,3)11-18(14)27(26-16)13-9-15(23)20(21(24)28)17(10-13)25-12-19(29-4)30-5/h9-10,19,25H,6-8,11-12H2,1-5H3,(H2,24,28)
InChIKeyYEDIBRCYOPRLRY-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.22
Rot. Bonds8

About 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide

2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide (PubChem CID 118939319) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
PubChem CID118939319
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NCC(OC)OC)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C22H31FN4O3/c1-6-16-14-7-8-22(2,3)11-18(14)27(26-16)13-9-15(23)20(21(24)28)17(10-13)25-12-19(29-4)30-5/h9-10,19,25H,6-8,11-12H2,1-5H3,(H2,24,28)
InChIKeyYEDIBRCYOPRLRY-UHFFFAOYSA-N
XLogP3.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide with MolForge

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Related Compounds

2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
CID 159732623
4-[6,6-dimethyl-3-(pyridin-2-ylmethyl)-5,7-dihydro-4H-indazol-1-yl]-2-(2-hydroxyethylamino)benzamide
CID 118939331
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3,5-difluoro-2-(oxolan-3-ylamino)benzamide
CID 118939200
2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939219
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672
2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
4-[3-(cyclopropylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-3-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 118939606
(2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid
CID 118939231

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The IUPAC name of 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide (CID 118939319) is 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The canonical SMILES for 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide is CCc1nn(-c2cc(F)c(C(N)=O)c(NCC(OC)OC)c2)c2c1CCC(C)(C)C2.
What is the InChIKey of 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
The InChIKey is YEDIBRCYOPRLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-6-16-14-7-8-22(2,3)11-18(14)27(26-16)13-9-15(23)20(21(24)28)17(10-13)25-12-19(29-4)30-5/h9-10,19,25H,6-8,11-12H2,1-5H3,(H2,24,28).
What are the key properties of 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide?
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide has a molecular weight of 418.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide is sourced from PubChem (CID 118939319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).