(7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H40F2N8O2S — CID 168850649

About (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850649) has the molecular formula C33H40F2N8O2S and a molecular weight of 650.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850649
• Molecular Formula: C33H40F2N8O2S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.30
• IUPAC Name: (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CCN(C)C3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H40F2N8O2S/c1-18(22-14-19(34)16-41(22)2)44-31-25(35)30(43-13-12-42(3)32(17-43)10-11-32)38-29(39-31)26-20-6-4-8-33(27(20)45-40-26)9-5-7-23-24(33)21(15-36)28(37)46-23/h18-19,22H,4-14,16-17,37H2,1-3H3/t18-,19+,22-,33-/m0/s1
• InChIKey: PNLTUWPWNGBHIN-JFBCRGSASA-N
• XLogP: 4.84
• TPSA: 120.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850649) is (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CCN(C)C3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is PNLTUWPWNGBHIN-JFBCRGSASA-N. The full InChI is InChI=1S/C33H40F2N8O2S/c1-18(22-14-19(34)16-41(22)2)44-31-25(35)30(43-13-12-42(3)32(17-43)10-11-32)38-29(39-31)26-20-6-4-8-33(27(20)45-40-26)9-5-7-23-24(33)21(15-36)28(37)46-23/h18-19,22H,4-14,16-17,37H2,1-3H3/t18-,19+,22-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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 650.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-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 168850649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).