3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H44F2N10O5 — CID 167350409

About 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167350409) has the molecular formula C47H44F2N10O5 and a molecular weight of 866.93 g/mol. Its IUPAC name is 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167350409
• Molecular Formula: C47H44F2N10O5
• Molecular Weight: 866.93 g/mol
• Exact Mass: 866.35
• IUPAC Name: 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cn4cc([C@H]5CCOC6(CC6)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C47H44F2N10O5/c1-25-19-30(20-26(2)39(25)48)59-41(58-17-16-57(45(58)62)36-8-7-34-31(40(36)49)22-50-54(34)4)37-27(3)56(15-9-33(37)52-59)42(60)32-24-55-23-29(28-10-18-63-46(21-28)11-12-46)5-6-35(55)38(32)47(13-14-47)43-51-44(61)64-53-43/h5-8,16-17,19-20,22-24,27-28H,9-15,18,21H2,1-4H3,(H,51,53,61)/t27-,28-/m0/s1
• InChIKey: MVHNDMOBUDYDTB-NSOVKSMOSA-N
• XLogP: 6.79
• TPSA: 155.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 167350409) is 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cn4cc([C@H]5CCOC6(CC6)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is MVHNDMOBUDYDTB-NSOVKSMOSA-N. The full InChI is InChI=1S/C47H44F2N10O5/c1-25-19-30(20-26(2)39(25)48)59-41(58-17-16-57(45(58)62)36-8-7-34-31(40(36)49)22-50-54(34)4)37-27(3)56(15-9-33(37)52-59)42(60)32-24-55-23-29(28-10-18-63-46(21-28)11-12-46)5-6-35(55)38(32)47(13-14-47)43-51-44(61)64-53-43/h5-8,16-17,19-20,22-24,27-28H,9-15,18,21H2,1-4H3,(H,51,53,61)/t27-,28-/m0/s1.

What are the key properties of 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 866.93 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(7S)-4-oxaspiro[2.5]octan-7-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).