cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate

C25H32FN5O4 — CID 68720978

IUPACcyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC(N)C(=O)OC3CCCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H32FN5O4/c1-4-16-21-18(11-25(2,3)12-19(21)32)31(30-16)13-9-15(26)20(23(28)33)17(10-13)29-22(27)24(34)35-14-7-5-6-8-14/h9-10,14,22,29H,4-8,11-12,27H2,1-3H3,(H2,28,33)
InChIKeyKTFPKZOIJHGIIH-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.01
Rot. Bonds7

About cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate

cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate (PubChem CID 68720978) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate.

Molecular Properties

Compound Namecyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
PubChem CID68720978
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Namecyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC(N)C(=O)OC3CCCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H32FN5O4/c1-4-16-21-18(11-25(2,3)12-19(21)32)31(30-16)13-9-15(26)20(23(28)33)17(10-13)29-22(27)24(34)35-14-7-5-6-8-14/h9-10,14,22,29H,4-8,11-12,27H2,1-3H3,(H2,28,33)
InChIKeyKTFPKZOIJHGIIH-UHFFFAOYSA-N
XLogP3.01
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
[(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-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939319
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 59828647
4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 59828691
[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium
CID 118511646
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668
4-[3-[6-(hydroxyamino)-6-oxohexyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-methylbenzamide;methylcyclohexane
CID 143863399

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate?
The IUPAC name of cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate (CID 68720978) is cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate.
What is the SMILES notation for cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate?
The canonical SMILES for cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate is CCc1nn(-c2cc(F)c(C(N)=O)c(NC(N)C(=O)OC3CCCC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate?
The InChIKey is KTFPKZOIJHGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-4-16-21-18(11-25(2,3)12-19(21)32)31(30-16)13-9-15(26)20(23(28)33)17(10-13)29-22(27)24(34)35-14-7-5-6-8-14/h9-10,14,22,29H,4-8,11-12,27H2,1-3H3,(H2,28,33).
What are the key properties of cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate?
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate has a molecular weight of 485.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate is sourced from PubChem (CID 68720978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).