5-(difluoromethoxy)-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

C28H29F3N6O5 — CID 118417412

IUPAC5-(difluoromethoxy)-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(OC(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H29F3N6O5/c1-15(2)22(33-23(38)19-13-18(42-26(30)31)5-6-20(19)29)24(39)36-10-8-28(9-11-36)25(40)35(3)27(41)37(28)17-4-7-21-16(12-17)14-32-34-21/h4-7,12-15,22,26H,8-11H2,1-3H3,(H,32,34)(H,33,38)/t22-/m1/s1
InChIKeyJNHPOOCMLKCZBW-JOCHJYFZSA-N
MW586.57 g/mol
LogP3.52
Rot. Bonds7

About 5-(difluoromethoxy)-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-(difluoromethoxy)-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 118417412) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 g/mol. Its IUPAC name is 5-(difluoromethoxy)-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-(difluoromethoxy)-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 CID118417412
Molecular FormulaC28H29F3N6O5
Molecular Weight586.57 g/mol
Exact Mass586.22
IUPAC Name5-(difluoromethoxy)-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(OC(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H29F3N6O5/c1-15(2)22(33-23(38)19-13-18(42-26(30)31)5-6-20(19)29)24(39)36-10-8-28(9-11-36)25(40)35(3)27(41)37(28)17-4-7-21-16(12-17)14-32-34-21/h4-7,12-15,22,26H,8-11H2,1-3H3,(H,32,34)(H,33,38)/t22-/m1/s1
InChIKeyJNHPOOCMLKCZBW-JOCHJYFZSA-N
XLogP3.52
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(difluoromethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-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-(difluoromethoxy)-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 118417412) is 5-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-(difluoromethoxy)-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 JNHPOOCMLKCZBW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29F3N6O5/c1-15(2)22(33-23(38)19-13-18(42-26(30)31)5-6-20(19)29)24(39)36-10-8-28(9-11-36)25(40)35(3)27(41)37(28)17-4-7-21-16(12-17)14-32-34-21/h4-7,12-15,22,26H,8-11H2,1-3H3,(H,32,34)(H,33,38)/t22-/m1/s1.
What are the key properties of 5-(difluoromethoxy)-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-(difluoromethoxy)-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 586.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-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 118417412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).