2,5-difluoro-N-[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

C27H28F2N6O4 — CID 118417450

IUPAC2,5-difluoro-N-[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(NC(=O)c1cc(F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C27H28F2N6O4/c1-15(2)22(31-23(36)19-13-17(28)4-6-20(19)29)24(37)34-10-8-27(9-11-34)25(38)33(3)26(39)35(27)18-5-7-21-16(12-18)14-30-32-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyPHRMWNSITVSNDO-UHFFFAOYSA-N
MW538.56 g/mol
LogP3.06
Rot. Bonds5

About 2,5-difluoro-N-[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

2,5-difluoro-N-[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 118417450) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 2,5-difluoro-N-[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 Name2,5-difluoro-N-[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 CID118417450
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Name2,5-difluoro-N-[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(NC(=O)c1cc(F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C27H28F2N6O4/c1-15(2)22(31-23(36)19-13-17(28)4-6-20(19)29)24(37)34-10-8-27(9-11-34)25(38)33(3)26(39)35(27)18-5-7-21-16(12-18)14-30-32-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyPHRMWNSITVSNDO-UHFFFAOYSA-N
XLogP3.06
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[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 2,5-difluoro-N-[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 118417450) is 2,5-difluoro-N-[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 2,5-difluoro-N-[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 2,5-difluoro-N-[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(NC(=O)c1cc(F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1.
What is the InChIKey of 2,5-difluoro-N-[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 PHRMWNSITVSNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-15(2)22(31-23(36)19-13-17(28)4-6-20(19)29)24(37)34-10-8-27(9-11-34)25(38)33(3)26(39)35(27)18-5-7-21-16(12-18)14-30-32-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,30,32)(H,31,36).
What are the key properties of 2,5-difluoro-N-[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?
2,5-difluoro-N-[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 538.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[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 118417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).