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

C52H53FN10O5 — CID 139335079

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

3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 139335079) has the molecular formula C52H53FN10O5 and a molecular weight of 917.06 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)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-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 139335079
• Molecular Formula: C52H53FN10O5
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.42
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)ccc1-c1cc(N(C)C)ccn1
• InChI: InChI=1S/C52H53FN10O5/c1-29-22-38(9-10-40(29)42-27-37(58(6)7)12-16-54-42)60-18-19-61(51(60)66)47-45-33(5)59(17-13-41(45)56-63(47)39-23-30(2)46(53)31(3)24-39)48(64)44-26-36-25-35(34-14-20-67-21-15-34)8-11-43(36)62(44)52(28-32(52)4)49-55-50(65)68-57-49/h8-12,16,18-19,22-27,32-34H,13-15,17,20-21,28H2,1-7H3,(H,55,57,65)/t32-,33-,52-/m0/s1
• InChIKey: HOKUIWVJLLKXAC-OJCPAPLRSA-N
• XLogP: 8.07
• TPSA: 154.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)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-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 139335079) is 3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)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-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)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-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)ccc1-c1cc(N(C)C)ccn1.

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

The InChIKey is HOKUIWVJLLKXAC-OJCPAPLRSA-N. The full InChI is InChI=1S/C52H53FN10O5/c1-29-22-38(9-10-40(29)42-27-37(58(6)7)12-16-54-42)60-18-19-61(51(60)66)47-45-33(5)59(17-13-41(45)56-63(47)39-23-30(2)46(53)31(3)24-39)48(64)44-26-36-25-35(34-14-20-67-21-15-34)8-11-43(36)62(44)52(28-32(52)4)49-55-50(65)68-57-49/h8-12,16,18-19,22-27,32-34H,13-15,17,20-21,28H2,1-7H3,(H,55,57,65)/t32-,33-,52-/m0/s1.

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

3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 917.06 g/mol, XLogP of 8.07, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-[4-(dimethylamino)-2-pyridinyl]-3-methylphenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139335079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).