(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C31H43F4N5O5 — CID 66927475

About (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 66927475) has the molecular formula C31H43F4N5O5 and a molecular weight of 641.71 g/mol. Its IUPAC name is (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 66927475
• Molecular Formula: C31H43F4N5O5
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.32
• IUPAC Name: (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(OCC(F)(F)F)CN2CC1C(=O)N[C@@H]1CCOc2cc(F)ccc21)C1CCCCC1
• InChI: InChI=1S/C31H43F4N5O5/c1-18(36-2)28(41)38-27(19-6-4-3-5-7-19)30(43)40-14-21-13-22(45-17-31(33,34)35)15-39(21)16-25(40)29(42)37-24-10-11-44-26-12-20(32)8-9-23(24)26/h8-9,12,18-19,21-22,24-25,27,36H,3-7,10-11,13-17H2,1-2H3,(H,37,42)(H,38,41)/t18-,21+,22?,24+,25?,27-/m0/s1
• InChIKey: PDSMZWFAYCFHIT-ZDQJQVBMSA-N
• XLogP: 2.67
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 66927475) is (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(OCC(F)(F)F)CN2CC1C(=O)N[C@@H]1CCOc2cc(F)ccc21)C1CCCCC1.

What is the InChIKey of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is PDSMZWFAYCFHIT-ZDQJQVBMSA-N. The full InChI is InChI=1S/C31H43F4N5O5/c1-18(36-2)28(41)38-27(19-6-4-3-5-7-19)30(43)40-14-21-13-22(45-17-31(33,34)35)15-39(21)16-25(40)29(42)37-24-10-11-44-26-12-20(32)8-9-23(24)26/h8-9,12,18-19,21-22,24-25,27,36H,3-7,10-11,13-17H2,1-2H3,(H,37,42)(H,38,41)/t18-,21+,22?,24+,25?,27-/m0/s1.

What are the key properties of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 641.71 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 66927475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).