(6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C₃₂H₂₆F₂N₆O₅ — CID 158042144

About (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 158042144) has the molecular formula C₃₂H₂₆F₂N₆O₅ and a molecular weight of 612.59 g/mol. Its IUPAC name is (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 158042144
• Molecular Formula: C₃₂H₂₆F₂N₆O₅
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.19
• IUPAC Name: (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: Cc1cc2c(cc1N1C(=O)[C@@H]3C[C@@H](O)CN3C1=O)CC(C(=O)c1cnn(-c3cnc(Oc4c(F)cccc4F)cc3C)c1N)=C2
• InChI: InChI=1S/C32H26F2N6O5/c1-15-6-17-8-19(9-18(17)10-24(15)39-31(43)25-11-20(41)14-38(25)32(39)44)28(42)21-12-37-40(30(21)35)26-13-36-27(7-16(26)2)45-29-22(33)4-3-5-23(29)34/h3-8,10,12-13,20,25,41H,9,11,14,35H2,1-2H3/t20-,25+/m1/s1
• InChIKey: FIMFAJLTAMTGPQ-NLFFAJNJSA-N
• XLogP: 4.26
• TPSA: 143.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 158042144) is (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1cc2c(cc1N1C(=O)[C@@H]3C[C@@H](O)CN3C1=O)CC(C(=O)c1cnn(-c3cnc(Oc4c(F)cccc4F)cc3C)c1N)=C2.

What is the InChIKey of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is FIMFAJLTAMTGPQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C32H26F2N6O5/c1-15-6-17-8-19(9-18(17)10-24(15)39-31(43)25-11-20(41)14-38(25)32(39)44)28(42)21-12-37-40(30(21)35)26-13-36-27(7-16(26)2)45-29-22(33)4-3-5-23(29)34/h3-8,10,12-13,20,25,41H,9,11,14,35H2,1-2H3/t20-,25+/m1/s1.

What are the key properties of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?

(6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 612.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 158042144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158042144 — identifiers, structure, computed properties (public domain)

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