3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C40H41FN8O5 — CID 176539247

About 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176539247) has the molecular formula C40H41FN8O5 and a molecular weight of 732.82 g/mol. Its IUPAC name is 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176539247
• Molecular Formula: C40H41FN8O5
• Molecular Weight: 732.82 g/mol
• Exact Mass: 732.32
• IUPAC Name: 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-c2nn3c(c2N2C=CNC2=C=O)[C@H](C)N(C(=O)c2cn4cc([C@H]5CCOC(C)(C)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C40H41FN8O5/c1-22-16-27(17-23(2)32(22)41)33-35(48-12-11-42-30(48)21-50)34-24(3)47(13-14-49(34)44-33)36(51)28-20-46-19-26(25-8-15-53-39(4,5)18-25)6-7-29(46)31(28)40(9-10-40)37-43-38(52)54-45-37/h6-7,11-12,16-17,19-20,24-25,42H,8-10,13-15,18H2,1-5H3,(H,43,45,52)/t24-,25-/m0/s1
• InChIKey: UEEWFYCZDXGJDS-DQEYMECFSA-N
• XLogP: 5.76
• TPSA: 143.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.82
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176539247) is 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-c2nn3c(c2N2C=CNC2=C=O)[C@H](C)N(C(=O)c2cn4cc([C@H]5CCOC(C)(C)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is UEEWFYCZDXGJDS-DQEYMECFSA-N. The full InChI is InChI=1S/C40H41FN8O5/c1-22-16-27(17-23(2)32(22)41)33-35(48-12-11-42-30(48)21-50)34-24(3)47(13-14-49(34)44-33)36(51)28-20-46-19-26(25-8-15-53-39(4,5)18-25)6-7-29(46)31(28)40(9-10-40)37-43-38(52)54-45-37/h6-7,11-12,16-17,19-20,24-25,42H,8-10,13-15,18H2,1-5H3,(H,43,45,52)/t24-,25-/m0/s1.

What are the key properties of 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 732.82 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176539247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).