(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C33H37F3N6O5 — CID 164604269

About (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604269) has the molecular formula C33H37F3N6O5 and a molecular weight of 654.69 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604269
• Molecular Formula: C33H37F3N6O5
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.28
• IUPAC Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)CC(F)(F)F)C2)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C33H37F3N6O5/c1-22(47-18-24-11-7-4-8-12-24)28(30(45)37-2)39-29(44)26-17-40(19-32(26)20-41(21-32)27(43)13-33(34,35)36)31(46)25-14-38-42(16-25)15-23-9-5-3-6-10-23/h3-12,14,16,22,26,28H,13,15,17-21H2,1-2H3,(H,37,45)(H,39,44)/t22-,26-,28+/m1/s1
• InChIKey: NVEXEZQEPYSUQB-QIDLSXJSSA-N
• XLogP: 2.62
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604269) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)CC(F)(F)F)C2)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is NVEXEZQEPYSUQB-QIDLSXJSSA-N. The full InChI is InChI=1S/C33H37F3N6O5/c1-22(47-18-24-11-7-4-8-12-24)28(30(45)37-2)39-29(44)26-17-40(19-32(26)20-41(21-32)27(43)13-33(34,35)36)31(46)25-14-38-42(16-25)15-23-9-5-3-6-10-23/h3-12,14,16,22,26,28H,13,15,17-21H2,1-2H3,(H,37,45)(H,39,44)/t22-,26-,28+/m1/s1.

What are the key properties of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 654.69 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).