3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C39H44FN9O4 — CID 137291903

About 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137291903) has the molecular formula C39H44FN9O4 and a molecular weight of 721.84 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137291903
• Molecular Formula: C39H44FN9O4
• Molecular Weight: 721.84 g/mol
• Exact Mass: 721.35
• IUPAC Name: 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2cc[nH]c2=O)CN(C(O)c2cc4cc(N5CCCC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
• InChI: InChI=1S/C39H44FN9O4/c1-22-15-27(16-23(2)32(22)40)49-33(47-14-11-41-36(47)51)28-20-45(13-9-29(28)43-49)34(50)31-18-25-17-26(46-12-6-10-38(4,5)21-46)7-8-30(25)48(31)39(19-24(39)3)35-42-37(52)53-44-35/h7-8,11,14-18,24,34,50H,6,9-10,12-13,19-21H2,1-5H3,(H,41,51)(H,42,44,52)/t24-,34?,39-/m0/s1
• InChIKey: WADIEPJESSHJNH-KKNQWXLLSA-N
• XLogP: 5.20
• TPSA: 146.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.84
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 137291903) is 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2cc[nH]c2=O)CN(C(O)c2cc4cc(N5CCCC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WADIEPJESSHJNH-KKNQWXLLSA-N. The full InChI is InChI=1S/C39H44FN9O4/c1-22-15-27(16-23(2)32(22)40)49-33(47-14-11-41-36(47)51)28-20-45(13-9-29(28)43-49)34(50)31-18-25-17-26(46-12-6-10-38(4,5)21-46)7-8-30(25)48(31)39(19-24(39)3)35-42-37(52)53-44-35/h7-8,11,14-18,24,34,50H,6,9-10,12-13,19-21H2,1-5H3,(H,41,51)(H,42,44,52)/t24-,34?,39-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 721.84 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[5-(3,3-dimethylpiperidin-1-yl)-2-[[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-hydroxymethyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).