2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C25H22F4N6O4 — CID 118417812

IUPAC2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCN1C(=O)N(c2ccc3[nH]ncc3c2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C25H22F4N6O4/c1-33-22(38)24(35(23(33)39)16-3-5-19-14(10-16)12-31-32-19)6-8-34(9-7-24)20(36)13-30-21(37)17-11-15(25(27,28)29)2-4-18(17)26/h2-5,10-12H,6-9,13H2,1H3,(H,30,37)(H,31,32)
InChIKeyRTUNYIMDFLSMRE-UHFFFAOYSA-N
MW546.48 g/mol
LogP2.91
Rot. Bonds4

About 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 118417812) has the molecular formula C25H22F4N6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID118417812
Molecular FormulaC25H22F4N6O4
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Name2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCN1C(=O)N(c2ccc3[nH]ncc3c2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C25H22F4N6O4/c1-33-22(38)24(35(23(33)39)16-3-5-19-14(10-16)12-31-32-19)6-8-34(9-7-24)20(36)13-30-21(37)17-11-15(25(27,28)29)2-4-18(17)26/h2-5,10-12H,6-9,13H2,1H3,(H,30,37)(H,31,32)
InChIKeyRTUNYIMDFLSMRE-UHFFFAOYSA-N
XLogP2.91
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
CID 118417573
Gsk180736A
CID 11233873
4-[3-[(2,6-difluorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888942
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
(4s)-4-(4-Fluorophenyl)-N-(2h-Indazol-5-Yl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxamide
CID 117072130
CID 118888905
CID 118888905
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
CID 134540391
2-tert-butyl-1'-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292553
4-[3-[(2,6-dimethylphenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 77105902
US10233182, Example 214
CID 118417475
US10233182, Example 68
CID 118417552
US10233182, Example 59
CID 118417600

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 118417812) is 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CN1C(=O)N(c2ccc3[nH]ncc3c2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O.
What is the InChIKey of 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RTUNYIMDFLSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O4/c1-33-22(38)24(35(23(33)39)16-3-5-19-14(10-16)12-31-32-19)6-8-34(9-7-24)20(36)13-30-21(37)17-11-15(25(27,28)29)2-4-18(17)26/h2-5,10-12H,6-9,13H2,1H3,(H,30,37)(H,31,32).
What are the key properties of 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 546.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).