5-cyclopropyl-2-fluoro-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]benzamide

C30H33FN6O4 — CID 118417383

IUPAC5-cyclopropyl-2-fluoro-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]benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C2CC2)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C30H33FN6O4/c1-17(2)25(33-26(38)22-15-19(18-4-5-18)6-8-23(22)31)27(39)36-12-10-30(11-13-36)28(40)35(3)29(41)37(30)21-7-9-24-20(14-21)16-32-34-24/h6-9,14-18,25H,4-5,10-13H2,1-3H3,(H,32,34)(H,33,38)/t25-/m1/s1
InChIKeyKDWUXZDBISLXEX-RUZDIDTESA-N
MW560.63 g/mol
LogP3.79
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-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]benzamide

5-cyclopropyl-2-fluoro-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]benzamide (PubChem CID 118417383) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-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]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-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]benzamide
PubChem CID118417383
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC Name5-cyclopropyl-2-fluoro-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]benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C2CC2)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C30H33FN6O4/c1-17(2)25(33-26(38)22-15-19(18-4-5-18)6-8-23(22)31)27(39)36-12-10-30(11-13-36)28(40)35(3)29(41)37(30)21-7-9-24-20(14-21)16-32-34-24/h6-9,14-18,25H,4-5,10-13H2,1-3H3,(H,32,34)(H,33,38)/t25-/m1/s1
InChIKeyKDWUXZDBISLXEX-RUZDIDTESA-N
XLogP3.79
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(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-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
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
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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-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]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-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]benzamide (CID 118417383) is 5-cyclopropyl-2-fluoro-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]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-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]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-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]benzamide is CC(C)[C@@H](NC(=O)c1cc(C2CC2)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-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]benzamide?
The InChIKey is KDWUXZDBISLXEX-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-17(2)25(33-26(38)22-15-19(18-4-5-18)6-8-23(22)31)27(39)36-12-10-30(11-13-36)28(40)35(3)29(41)37(30)21-7-9-24-20(14-21)16-32-34-24/h6-9,14-18,25H,4-5,10-13H2,1-3H3,(H,32,34)(H,33,38)/t25-/m1/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-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]benzamide?
5-cyclopropyl-2-fluoro-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]benzamide has a molecular weight of 560.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-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]benzamide is sourced from PubChem (CID 118417383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).