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

C34H41FN6O5 — CID 164604081

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604081) has the molecular formula C34H41FN6O5 and a molecular weight of 632.74 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604081
• Molecular Formula: C34H41FN6O5
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.31
• IUPAC Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-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)C(C)(C)F)C2)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C34H41FN6O5/c1-23(46-19-25-13-9-6-10-14-25)28(30(43)36-4)38-29(42)27-18-39(20-34(27)21-40(22-34)32(45)33(2,3)35)31(44)26-15-37-41(17-26)16-24-11-7-5-8-12-24/h5-15,17,23,27-28H,16,18-22H2,1-4H3,(H,36,43)(H,38,42)/t23-,27-,28+/m1/s1
• InChIKey: QCYIRPOPXNWUTH-QPVYNBJUSA-N
• XLogP: 2.42
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	2.42
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)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604081) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-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)C(C)(C)F)C2)[C@@H](C)OCc1ccccc1.

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

The InChIKey is QCYIRPOPXNWUTH-QPVYNBJUSA-N. The full InChI is InChI=1S/C34H41FN6O5/c1-23(46-19-25-13-9-6-10-14-25)28(30(43)36-4)38-29(42)27-18-39(20-34(27)21-40(22-34)32(45)33(2,3)35)31(44)26-15-37-41(17-26)16-24-11-7-5-8-12-24/h5-15,17,23,27-28H,16,18-22H2,1-4H3,(H,36,43)(H,38,42)/t23-,27-,28+/m1/s1.

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 632.74 g/mol, XLogP of 2.42, 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)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).