(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde

C50H49F2N11O6 — CID 176798102

About (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde

(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde (PubChem CID 176798102) has the molecular formula C50H49F2N11O6 and a molecular weight of 938.01 g/mol. Its IUPAC name is (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde.

Molecular Properties

• Compound Name: (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde
• PubChem CID: 176798102
• Molecular Formula: C50H49F2N11O6
• Molecular Weight: 938.01 g/mol
• Exact Mass: 937.38
• IUPAC Name: (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde
• 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)C2(C3)CN2C=O)cc(C)c1F
• InChI: InChI=1S/C50H49F2N11O6/c1-26-16-33(17-27(2)41(26)51)63-43(60-14-13-59(47(60)67)38-11-10-37-34(42(38)52)23-53-57(37)7)40-29(4)61(49(22-35(40)55-63)24-58(49)25-64)44(65)39-19-32-18-30(31-12-15-68-48(5,6)21-31)8-9-36(32)62(39)50(20-28(50)3)45-54-46(66)69-56-45/h8-11,13-14,16-19,23,25,28-29,31H,12,15,20-22,24H2,1-7H3,(H,54,56,66)/t28-,29-,31-,49?,50-,58?/m0/s1
• InChIKey: BAYITQOXZUWDHJ-ZOSMDFCISA-N
• XLogP: 6.61
• TPSA: 176.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.01
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde?

The IUPAC name of (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde (CID 176798102) is (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde.

What is the SMILES notation for (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde?

The canonical SMILES for (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde 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)C2(C3)CN2C=O)cc(C)c1F.

What is the InChIKey of (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde?

The InChIKey is BAYITQOXZUWDHJ-ZOSMDFCISA-N. The full InChI is InChI=1S/C50H49F2N11O6/c1-26-16-33(17-27(2)41(26)51)63-43(60-14-13-59(47(60)67)38-11-10-37-34(42(38)52)23-53-57(37)7)40-29(4)61(49(22-35(40)55-63)24-58(49)25-64)44(65)39-19-32-18-30(31-12-15-68-48(5,6)21-31)8-9-36(32)62(39)50(20-28(50)3)45-54-46(66)69-56-45/h8-11,13-14,16-19,23,25,28-29,31H,12,15,20-22,24H2,1-7H3,(H,54,56,66)/t28-,29-,31-,49?,50-,58?/m0/s1.

What are the key properties of (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde?

(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde has a molecular weight of 938.01 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde is sourced from PubChem (CID 176798102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).