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

C28H30F4N6O3 — CID 118417475

IUPAC2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H30F4N6O3/c1-16(2)23(34-24(39)20-13-18(28(30,31)32)4-6-21(20)29)25(40)37-10-8-27(9-11-37)26(41)36(3)15-38(27)19-5-7-22-17(12-19)14-33-35-22/h4-7,12-14,16,23H,8-11,15H2,1-3H3,(H,33,35)(H,34,39)/t23-/m1/s1
InChIKeyHTLMYSKXWHNOPG-HSZRJFAPSA-N
MW574.58 g/mol
LogP3.77
Rot. Bonds5

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

2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417475) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417475
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC Name2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H30F4N6O3/c1-16(2)23(34-24(39)20-13-18(28(30,31)32)4-6-21(20)29)25(40)37-10-8-27(9-11-37)26(41)36(3)15-38(27)19-5-7-22-17(12-19)14-33-35-22/h4-7,12-14,16,23H,8-11,15H2,1-3H3,(H,33,35)(H,34,39)/t23-/m1/s1
InChIKeyHTLMYSKXWHNOPG-HSZRJFAPSA-N
XLogP3.77
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417475) is 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is HTLMYSKXWHNOPG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-16(2)23(34-24(39)20-13-18(28(30,31)32)4-6-21(20)29)25(40)37-10-8-27(9-11-37)26(41)36(3)15-38(27)19-5-7-22-17(12-19)14-33-35-22/h4-7,12-14,16,23H,8-11,15H2,1-3H3,(H,33,35)(H,34,39)/t23-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 574.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).