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

C29H31F3N6O4 — CID 118417808

IUPACN-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1)C(C)C
InChIInChI=1S/C29H31F3N6O4/c1-16(2)23(34-24(39)21-14-19(29(30,31)32)6-5-17(21)3)25(40)37-11-9-28(10-12-37)26(41)36(4)27(42)38(28)20-7-8-22-18(13-20)15-33-35-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,33,35)(H,34,39)/t23-/m1/s1
InChIKeyDJIQHFHIIHEAKJ-HSZRJFAPSA-N
MW584.60 g/mol
LogP4.10
Rot. Bonds5

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

N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 118417808) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID118417808
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC NameN-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1)C(C)C
InChIInChI=1S/C29H31F3N6O4/c1-16(2)23(34-24(39)21-14-19(29(30,31)32)6-5-17(21)3)25(40)37-11-9-28(10-12-37)26(41)36(4)27(42)38(28)20-7-8-22-18(13-20)15-33-35-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,33,35)(H,34,39)/t23-/m1/s1
InChIKeyDJIQHFHIIHEAKJ-HSZRJFAPSA-N
XLogP4.10
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-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
4-[3-[2-[(2,6-dimethylphenyl)methylamino]-2-oxoethyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888913
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
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
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
US10233182, Example 70
CID 118417812
US10233182, Example 69
CID 118417967

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide (CID 118417808) is N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide is Cc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1)C(C)C.
What is the InChIKey of N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is DJIQHFHIIHEAKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-16(2)23(34-24(39)21-14-19(29(30,31)32)6-5-17(21)3)25(40)37-11-9-28(10-12-37)26(41)36(4)27(42)38(28)20-7-8-22-18(13-20)15-33-35-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,33,35)(H,34,39)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide?
N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 584.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).