6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide

C36H49FN6O5 — CID 171594319

About 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide

6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide (PubChem CID 171594319) has the molecular formula C36H49FN6O5 and a molecular weight of 664.82 g/mol. Its IUPAC name is 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide.

Molecular Properties

• Compound Name: 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide
• PubChem CID: 171594319
• Molecular Formula: C36H49FN6O5
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.37
• IUPAC Name: 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)C1(F)CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1
• InChI: InChI=1S/C36H49FN6O5/c1-24(48-19-26-13-9-6-10-14-26)29(30(44)38-4)40-33(47)36(37)23-42(22-35(36)20-41(21-35)32(46)28-15-34(28,2)3)31(45)27-16-39-43(18-27)17-25-11-7-5-8-12-25/h5,7-8,11-12,16,18,24,26,28-29H,6,9-10,13-15,17,19-23H2,1-4H3,(H,38,44)(H,40,47)/t24-,28-,29+,36?/m1/s1
• InChIKey: UHTKQYAXDSDJTR-OVIWBEPTSA-N
• XLogP: 3.19
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide?

The IUPAC name of 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide (CID 171594319) is 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide.

What is the SMILES notation for 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide?

The canonical SMILES for 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide is CNC(=O)[C@@H](NC(=O)C1(F)CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1.

What is the InChIKey of 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide?

The InChIKey is UHTKQYAXDSDJTR-OVIWBEPTSA-N. The full InChI is InChI=1S/C36H49FN6O5/c1-24(48-19-26-13-9-6-10-14-26)29(30(44)38-4)40-33(47)36(37)23-42(22-35(36)20-41(21-35)32(46)28-15-34(28,2)3)31(45)27-16-39-43(18-27)17-25-11-7-5-8-12-25/h5,7-8,11-12,16,18,24,26,28-29H,6,9-10,13-15,17,19-23H2,1-4H3,(H,38,44)(H,40,47)/t24-,28-,29+,36?/m1/s1.

What are the key properties of 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide?

6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide has a molecular weight of 664.82 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-8-fluoro-2,6-diazaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 171594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).