(7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C51H53F3N12O5S — CID 178088691

About (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178088691) has the molecular formula C51H53F3N12O5S and a molecular weight of 1003.12 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178088691
• Molecular Formula: C51H53F3N12O5S
• Molecular Weight: 1003.12 g/mol
• Exact Mass: 1002.39
• IUPAC Name: (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCC4(CCN(CC5(COc6cc(Oc7cncnc7)nc(-c7noc8c7CCC[C@@]87CCCc8sc(N)c(C#N)c87)n6)CC(F)(F)C5)CC4)CC3)cc21
• InChI: InChI=1S/C51H53F3N12O5S/c1-64-35-19-36(34(52)18-32(35)42(62-64)31-6-7-38(67)59-47(31)68)66-16-12-48(13-17-66)10-14-65(15-11-48)26-49(24-51(53,54)25-49)27-69-39-20-40(70-29-22-57-28-58-23-29)61-46(60-39)43-30-4-2-8-50(44(30)71-63-43)9-3-5-37-41(50)33(21-55)45(56)72-37/h18-20,22-23,28,31H,2-17,24-27,56H2,1H3,(H,59,67,68)/t31?,50-/m0/s1
• InChIKey: RVCUCKJOCRAWNC-SIZCLZRKSA-N
• XLogP: 7.91
• TPSA: 216.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.12
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178088691) is (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCC4(CCN(CC5(COc6cc(Oc7cncnc7)nc(-c7noc8c7CCC[C@@]87CCCc8sc(N)c(C#N)c87)n6)CC(F)(F)C5)CC4)CC3)cc21.

What is the InChIKey of (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is RVCUCKJOCRAWNC-SIZCLZRKSA-N. The full InChI is InChI=1S/C51H53F3N12O5S/c1-64-35-19-36(34(52)18-32(35)42(62-64)31-6-7-38(67)59-47(31)68)66-16-12-48(13-17-66)10-14-65(15-11-48)26-49(24-51(53,54)25-49)27-69-39-20-40(70-29-22-57-28-58-23-29)61-46(60-39)43-30-4-2-8-50(44(30)71-63-43)9-3-5-37-41(50)33(21-55)45(56)72-37/h18-20,22-23,28,31H,2-17,24-27,56H2,1H3,(H,59,67,68)/t31?,50-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 1003.12 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178088691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).