4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one

C27H27F3N4O4 — CID 160823152

IUPAC4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCCOc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)CCC(F)(F)F
InChIInChI=1S/C27H27F3N4O4/c1-2-38-22-5-3-4-21-23(22)26(25(37)34(21)16-19(35)8-9-27(28,29)30)10-12-33(13-11-26)24(36)17-6-7-20-18(14-17)15-31-32-20/h3-7,14-15H,2,8-13,16H2,1H3,(H,31,32)
InChIKeySFURHCLKTPZZAR-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.39
Rot. Bonds7

About 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one

4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 160823152) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID160823152
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCCOc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)CCC(F)(F)F
InChIInChI=1S/C27H27F3N4O4/c1-2-38-22-5-3-4-21-23(22)26(25(37)34(21)16-19(35)8-9-27(28,29)30)10-12-33(13-11-26)24(36)17-6-7-20-18(14-17)15-31-32-20/h3-7,14-15H,2,8-13,16H2,1H3,(H,31,32)
InChIKeySFURHCLKTPZZAR-UHFFFAOYSA-N
XLogP4.39
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 130301889
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1H-pyrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884797
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1-methylpyrazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884798
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(5-methyl-1H-pyrazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884799
US9796741, cmp No. 76
CID 118323625
US10618897, Example 89
CID 130301843
US10618897, Example 93
CID 130301845
3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385157
3-ethoxy-4-(3-fluorophenyl)-N-[(4-methoxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 165385179
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-5-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
CID 166087324
1-(2-((2S,4R)-4-fluoro-2-((S)-1-(5-fluoro-3-methylbenzofuran-2-yl)ethylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 118323431
1-(2-((2S,4R)-4-fluoro-2-((R)-1-(5-fluoro-3-methylbenzofuran-2-yl)ethylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 118323530

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one (CID 160823152) is 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one is CCOc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)CCC(F)(F)F.
What is the InChIKey of 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is SFURHCLKTPZZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-2-38-22-5-3-4-21-23(22)26(25(37)34(21)16-19(35)8-9-27(28,29)30)10-12-33(13-11-26)24(36)17-6-7-20-18(14-17)15-31-32-20/h3-7,14-15H,2,8-13,16H2,1H3,(H,31,32).
What are the key properties of 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one?
4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 528.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1'-(1H-indazole-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 160823152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).