[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate

C26H36FN5O3 — CID 118939206

IUPAC[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C26H36FN5O3/c1-4-20-18-9-10-26(2,3)13-22(18)32(31-20)16-11-19(27)24(25(29)34)21(12-16)30-15-5-7-17(8-6-15)35-23(33)14-28/h11-12,15,17,30H,4-10,13-14,28H2,1-3H3,(H2,29,34)
InChIKeyJNKFWLJVRVWXLD-UHFFFAOYSA-N
MW485.60 g/mol
LogP3.41
Rot. Bonds7

About [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate

[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate (PubChem CID 118939206) has the molecular formula C26H36FN5O3 and a molecular weight of 485.60 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
PubChem CID118939206
Molecular FormulaC26H36FN5O3
Molecular Weight485.60 g/mol
Exact Mass485.28
IUPAC Name[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
SMILESCCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1CCC(C)(C)C2
InChIInChI=1S/C26H36FN5O3/c1-4-20-18-9-10-26(2,3)13-22(18)32(31-20)16-11-19(27)24(25(29)34)21(12-16)30-15-5-7-17(8-6-15)35-23(33)14-28/h11-12,15,17,30H,4-10,13-14,28H2,1-3H3,(H2,29,34)
InChIKeyJNKFWLJVRVWXLD-UHFFFAOYSA-N
XLogP3.41
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate 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
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939319
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
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-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
[(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
[(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
2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
CID 58964147
2-fluoro-6-[[(3S)-oxolan-3-yl]methyl]-4-(3,6,6-trimethyl-5,7-dihydro-4H-indazol-1-yl)benzamide
CID 159732623
2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 118939255
[(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

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate (CID 118939206) is [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate is CCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCC(OC(=O)CN)CC3)c2)c2c1CCC(C)(C)C2.
What is the InChIKey of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The InChIKey is JNKFWLJVRVWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O3/c1-4-20-18-9-10-26(2,3)13-22(18)32(31-20)16-11-19(27)24(25(29)34)21(12-16)30-15-5-7-17(8-6-15)35-23(33)14-28/h11-12,15,17,30H,4-10,13-14,28H2,1-3H3,(H2,29,34).
What are the key properties of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate has a molecular weight of 485.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 118939206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).