3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C50H48F2N10O5 — CID 176644887

About 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176644887) has the molecular formula C50H48F2N10O5 and a molecular weight of 906.99 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176644887
• Molecular Formula: C50H48F2N10O5
• Molecular Weight: 906.99 g/mol
• Exact Mass: 906.38
• IUPAC Name: 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C5CC5)c4F)c2=O)C2CC(C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
• InChI: InChI=1S/C50H48F2N10O5/c1-25-16-33(17-26(2)42(25)51)62-44(58-14-13-57(48(58)65)38-11-10-37-34(43(38)52)24-53-61(37)31-7-8-31)41-35(55-62)20-32-21-39(41)59(32)45(63)40-19-30-18-28(29-12-15-66-49(4,5)23-29)6-9-36(30)60(40)50(22-27(50)3)46-54-47(64)67-56-46/h6,9-11,13-14,16-19,24,27,29,31-32,39H,7-8,12,15,20-23H2,1-5H3,(H,54,56,64)/t27-,29-,32?,39?,50-/m0/s1
• InChIKey: OQQAHVFKMVBDNK-JFTMBDMKSA-N
• XLogP: 7.99
• TPSA: 155.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.99
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176644887) is 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-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-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C5CC5)c4F)c2=O)C2CC(C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is OQQAHVFKMVBDNK-JFTMBDMKSA-N. The full InChI is InChI=1S/C50H48F2N10O5/c1-25-16-33(17-26(2)42(25)51)62-44(58-14-13-57(48(58)65)38-11-10-37-34(43(38)52)24-53-61(37)31-7-8-31)41-35(55-62)20-32-21-39(41)59(32)45(63)40-19-30-18-28(29-12-15-66-49(4,5)23-29)6-9-36(30)60(40)50(22-27(50)3)46-54-47(64)67-56-46/h6,9-11,13-14,16-19,24,27,29,31-32,39H,7-8,12,15,20-23H2,1-5H3,(H,54,56,64)/t27-,29-,32?,39?,50-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 906.99 g/mol, XLogP of 7.99, 8 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-[3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-diene-9-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176644887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).