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

C30H35BF4N4O4 — CID 178084964

About (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084964) has the molecular formula C30H35BF4N4O4 and a molecular weight of 602.44 g/mol. Its IUPAC name is (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 178084964
• Molecular Formula: C30H35BF4N4O4
• Molecular Weight: 602.44 g/mol
• Exact Mass: 602.27
• IUPAC Name: (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: COc1c(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
• InChI: InChI=1S/C30H35BF4N4O4/c1-16-15-29(26(40)37-25(38-29)19-9-10-22(30(33,34)35)36-23(19)17-7-8-17)11-12-39(16)21-14-18(13-20(32)24(21)41-6)31-42-27(2,3)28(4,5)43-31/h9-10,13-14,16-17H,7-8,11-12,15H2,1-6H3,(H,37,38,40)/t16-,29+/m0/s1
• InChIKey: LFNVDJUHQWWDRW-GUNSETOZSA-N
• XLogP: 4.73
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.44
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084964) is (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is COc1c(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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is LFNVDJUHQWWDRW-GUNSETOZSA-N. The full InChI is InChI=1S/C30H35BF4N4O4/c1-16-15-29(26(40)37-25(38-29)19-9-10-22(30(33,34)35)36-23(19)17-7-8-17)11-12-39(16)21-14-18(13-20(32)24(21)41-6)31-42-27(2,3)28(4,5)43-31/h9-10,13-14,16-17H,7-8,11-12,15H2,1-6H3,(H,37,38,40)/t16-,29+/m0/s1.

What are the key properties of (5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-8-[3-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 602.44 g/mol, XLogP of 4.73, 5 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-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).