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

C34H41BF4N4O3 — CID 178084520

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

(5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084520) has the molecular formula C34H41BF4N4O3 and a molecular weight of 640.53 g/mol. Its IUPAC name is (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 178084520
• Molecular Formula: C34H41BF4N4O3
• Molecular Weight: 640.53 g/mol
• Exact Mass: 640.32
• IUPAC Name: (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: C[C@H]1C[C@@]2(CCN1c1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1CC1CCC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
• InChI: InChI=1S/C34H41BF4N4O3/c1-19-18-33(30(44)41-29(42-33)23-11-12-27(34(37,38)39)40-28(23)21-9-10-21)13-14-43(19)26-17-22(35-45-31(2,3)32(4,5)46-35)16-25(36)24(26)15-20-7-6-8-20/h11-12,16-17,19-21H,6-10,13-15,18H2,1-5H3,(H,41,42,44)/t19-,33+/m0/s1
• InChIKey: SFMPGVZWJLLBER-DUTUXMCTSA-N
• XLogP: 6.06
• TPSA: 76.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084520) is (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is C[C@H]1C[C@@]2(CCN1c1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1CC1CCC1)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O.

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

The InChIKey is SFMPGVZWJLLBER-DUTUXMCTSA-N. The full InChI is InChI=1S/C34H41BF4N4O3/c1-19-18-33(30(44)41-29(42-33)23-11-12-27(34(37,38)39)40-28(23)21-9-10-21)13-14-43(19)26-17-22(35-45-31(2,3)32(4,5)46-35)16-25(36)24(26)15-20-7-6-8-20/h11-12,16-17,19-21H,6-10,13-15,18H2,1-5H3,(H,41,42,44)/t19-,33+/m0/s1.

What are the key properties of (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

(5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 640.53 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-8-[2-(cyclobutylmethyl)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).