(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

C29H41Cl2F4N5O4 — CID 87207548

About (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (PubChem CID 87207548) has the molecular formula C29H41Cl2F4N5O4 and a molecular weight of 670.58 g/mol. Its IUPAC name is (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
• PubChem CID: 87207548
• Molecular Formula: C29H41Cl2F4N5O4
• Molecular Weight: 670.58 g/mol
• Exact Mass: 669.25
• IUPAC Name: (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
• InChI: InChI=1S/C29H39F4N5O4.2ClH/c1-17(34-2)25(39)36-24(18-7-10-28(30,31)11-8-18)27(41)38-14-19-13-29(32,33)16-37(19)15-22(38)26(40)35-21-9-12-42-23-6-4-3-5-20(21)23;;/h3-6,17-19,21-22,24,34H,7-16H2,1-2H3,(H,35,40)(H,36,39);2*1H/t17-,19+,21+,22?,24-;;/m0../s1
• InChIKey: GRYIXOZOLFTCEB-UMLJTKIUSA-N
• XLogP: 3.31
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The IUPAC name of (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (CID 87207548) is (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

What is the SMILES notation for (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The canonical SMILES for (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl.

What is the InChIKey of (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The InChIKey is GRYIXOZOLFTCEB-UMLJTKIUSA-N. The full InChI is InChI=1S/C29H39F4N5O4.2ClH/c1-17(34-2)25(39)36-24(18-7-10-28(30,31)11-8-18)27(41)38-14-19-13-29(32,33)16-37(19)15-22(38)26(40)35-21-9-12-42-23-6-4-3-5-20(21)23;;/h3-6,17-19,21-22,24,34H,7-16H2,1-2H3,(H,35,40)(H,36,39);2*1H/t17-,19+,21+,22?,24-;;/m0../s1.

What are the key properties of (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride has a molecular weight of 670.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 87207548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).