[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate

C24H30FN5O4 — CID 68720581

IUPAC[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCCC3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30FN5O4/c1-12-21-17(9-24(2,3)10-18(21)31)30(29-12)13-7-14(25)22(23(27)33)16(8-13)28-15-5-4-6-19(15)34-20(32)11-26/h7-8,15,19,28H,4-6,9-11,26H2,1-3H3,(H2,27,33)
InChIKeyYPOCZCBYTUMWCN-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.41
Rot. Bonds6

About [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate

[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate (PubChem CID 68720581) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
PubChem CID68720581
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(NC3CCCC3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30FN5O4/c1-12-21-17(9-24(2,3)10-18(21)31)30(29-12)13-7-14(25)22(23(27)33)16(8-13)28-15-5-4-6-19(15)34-20(32)11-26/h7-8,15,19,28H,4-6,9-11,26H2,1-3H3,(H2,27,33)
InChIKeyYPOCZCBYTUMWCN-UHFFFAOYSA-N
XLogP2.41
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[(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
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
[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
[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
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-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939219
[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]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate
CID 59828648
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67147191

Frequently Asked Questions

What is the IUPAC name of [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate?
The IUPAC name of [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate (CID 68720581) is [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate.
What is the SMILES notation for [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate?
The canonical SMILES for [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate is Cc1nn(-c2cc(F)c(C(N)=O)c(NC3CCCC3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate?
The InChIKey is YPOCZCBYTUMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-12-21-17(9-24(2,3)10-18(21)31)30(29-12)13-7-14(25)22(23(27)33)16(8-13)28-15-5-4-6-19(15)34-20(32)11-26/h7-8,15,19,28H,4-6,9-11,26H2,1-3H3,(H2,27,33).
What are the key properties of [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate?
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate has a molecular weight of 471.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate is sourced from PubChem (CID 68720581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).