(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C31H37BF4N4O4 — CID 178084881

IUPAC(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILES[2H]C([2H])([2H])OCc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1N1CC[C@]2(C[C@@H]1C)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C31H37BF4N4O4/c1-17-15-30(27(41)38-26(39-30)20-9-10-24(31(34,35)36)37-25(20)18-7-8-18)11-12-40(17)23-14-19(13-22(33)21(23)16-42-6)32-43-28(2,3)29(4,5)44-32/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,38,39,41)/t17-,30+/m0/s1/i6D3
InChIKeyIRWJLKIXQRPUBX-HNOCEFRGSA-N
MW619.48 g/mol
LogP4.87
Rot. Bonds7

About (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084881) has the molecular formula C31H37BF4N4O4 and a molecular weight of 619.48 g/mol. Its IUPAC name is (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID178084881
Molecular FormulaC31H37BF4N4O4
Molecular Weight619.48 g/mol
Exact Mass619.30
IUPAC Name(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILES[2H]C([2H])([2H])OCc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1N1CC[C@]2(C[C@@H]1C)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C31H37BF4N4O4/c1-17-15-30(27(41)38-26(39-30)20-9-10-24(31(34,35)36)37-25(20)18-7-8-18)11-12-40(17)23-14-19(13-22(33)21(23)16-42-6)32-43-28(2,3)29(4,5)44-32/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,38,39,41)/t17-,30+/m0/s1/i6D3
InChIKeyIRWJLKIXQRPUBX-HNOCEFRGSA-N
XLogP4.87
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084881) is (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is [2H]C([2H])([2H])OCc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1N1CC[C@]2(C[C@@H]1C)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O.
What is the InChIKey of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is IRWJLKIXQRPUBX-HNOCEFRGSA-N. The full InChI is InChI=1S/C31H37BF4N4O4/c1-17-15-30(27(41)38-26(39-30)20-9-10-24(31(34,35)36)37-25(20)18-7-8-18)11-12-40(17)23-14-19(13-22(33)21(23)16-42-6)32-43-28(2,3)29(4,5)44-32/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,38,39,41)/t17-,30+/m0/s1/i6D3.
What are the key properties of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 619.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trideuteriomethoxymethyl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).