3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C51H56F3N8O5P — CID 164952695

About 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 164952695) has the molecular formula C51H56F3N8O5P and a molecular weight of 949.03 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 164952695
• Molecular Formula: C51H56F3N8O5P
• Molecular Weight: 949.03 g/mol
• Exact Mass: 948.41
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCc1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCC(F)(F)CC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)ccc1P(=O)(CC)CC
• InChI: InChI=1S/C51H56F3N8O5P/c1-8-33-26-37(12-14-42(33)68(66,9-2)10-3)59-21-22-60(49(59)65)45-43-32(7)58(20-17-39(43)56-62(45)38-23-29(4)44(52)30(5)24-38)46(63)41-27-36-25-35(34-15-18-50(53,54)19-16-34)11-13-40(36)61(41)51(28-31(51)6)47-55-48(64)67-57-47/h11-14,21-27,31-32,34H,8-10,15-20,28H2,1-7H3,(H,55,57,64)/t31-,32-,51-/m0/s1
• InChIKey: QTYWSPVUECFUKL-SNZAOTLGSA-N
• XLogP: 9.63
• TPSA: 145.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.03
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 164952695) is 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCc1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCC(F)(F)CC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)ccc1P(=O)(CC)CC.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is QTYWSPVUECFUKL-SNZAOTLGSA-N. The full InChI is InChI=1S/C51H56F3N8O5P/c1-8-33-26-37(12-14-42(33)68(66,9-2)10-3)59-21-22-60(49(59)65)45-43-32(7)58(20-17-39(43)56-62(45)38-23-29(4)44(52)30(5)24-38)46(63)41-27-36-25-35(34-15-18-50(53,54)19-16-34)11-13-40(36)61(41)51(28-31(51)6)47-55-48(64)67-57-47/h11-14,21-27,31-32,34H,8-10,15-20,28H2,1-7H3,(H,55,57,64)/t31-,32-,51-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 949.03 g/mol, XLogP of 9.63, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphoryl-3-ethylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(4,4-difluorocyclohexyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 164952695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).