3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H47F2N11O5 — CID 176798081

About 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798081) has the molecular formula C48H47F2N11O5 and a molecular weight of 895.97 g/mol. Its IUPAC name is 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798081
• Molecular Formula: C48H47F2N11O5
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.37
• IUPAC Name: 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-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)c2cn4nc([C@H]5CCOC(C)(C)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC32CC2)cc(C)c1F
• InChI: InChI=1S/C48H47F2N11O5/c1-25-19-29(20-26(2)38(25)49)61-41(58-17-16-57(45(58)64)35-10-9-33-30(39(35)50)22-51-56(33)6)36-27(3)59(24-47(12-13-47)40(36)54-61)42(62)31-23-60-34(37(31)48(14-15-48)43-52-44(63)66-55-43)8-7-32(53-60)28-11-18-65-46(4,5)21-28/h7-10,16-17,19-20,22-23,27-28H,11-15,18,21,24H2,1-6H3,(H,52,55,63)/t27-,28-/m0/s1
• InChIKey: LYAPRAGOJORNBX-NSOVKSMOSA-N
• XLogP: 6.92
• TPSA: 168.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798081) is 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-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)c2cn4nc([C@H]5CCOC(C)(C)C5)ccc4c2C2(c4noc(=O)[nH]4)CC2)CC32CC2)cc(C)c1F.

What is the InChIKey of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is LYAPRAGOJORNBX-NSOVKSMOSA-N. The full InChI is InChI=1S/C48H47F2N11O5/c1-25-19-29(20-26(2)38(25)49)61-41(58-17-16-57(45(58)64)35-10-9-33-30(39(35)50)22-51-56(33)6)36-27(3)59(24-47(12-13-47)40(36)54-61)42(62)31-23-60-34(37(31)48(14-15-48)43-52-44(63)66-55-43)8-7-32(53-60)28-11-18-65-46(4,5)21-28/h7-10,16-17,19-20,22-23,27-28H,11-15,18,21,24H2,1-6H3,(H,52,55,63)/t27-,28-/m0/s1.

What are the key properties of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 895.97 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).