3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C51H53F2N11O5 — CID 176798055

About 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798055) has the molecular formula C51H53F2N11O5 and a molecular weight of 938.05 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798055
• Molecular Formula: C51H53F2N11O5
• Molecular Weight: 938.05 g/mol
• Exact Mass: 937.42
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CC(N)C2)cc(C)c1F
• InChI: InChI=1S/C51H53F2N11O5/c1-26-16-34(17-27(2)41(26)52)64-44(61-14-13-60(48(61)67)38-11-10-37-35(42(38)53)24-55-59(37)7)40-29(4)62(25-50(43(40)57-64)22-33(54)23-50)45(65)39-19-32-18-30(31-12-15-68-49(5,6)21-31)8-9-36(32)63(39)51(20-28(51)3)46-56-47(66)69-58-46/h8-11,13-14,16-19,24,28-29,31,33H,12,15,20-23,25,54H2,1-7H3,(H,56,58,66)/t28-,29-,31-,33?,50?,51-/m0/s1
• InChIKey: KFJOSLAHRWIXGZ-IVOKLTSBSA-N
• XLogP: 7.26
• TPSA: 181.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.05
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798055) is 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-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(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CC(N)C2)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is KFJOSLAHRWIXGZ-IVOKLTSBSA-N. The full InChI is InChI=1S/C51H53F2N11O5/c1-26-16-34(17-27(2)41(26)52)64-44(61-14-13-60(48(61)67)38-11-10-37-35(42(38)53)24-55-59(37)7)40-29(4)62(25-50(43(40)57-64)22-33(54)23-50)45(65)39-19-32-18-30(31-12-15-68-49(5,6)21-31)8-9-36(32)63(39)51(20-28(51)3)46-56-47(66)69-58-46/h8-11,13-14,16-19,24,28-29,31,33H,12,15,20-23,25,54H2,1-7H3,(H,56,58,66)/t28-,29-,31-,33?,50?,51-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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-[(4S)-3'-amino-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'-cyclobutane]-5-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 938.05 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(4S)-3'-amino-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'-cyclobutane]-5-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 176798055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).