N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide

C38H42F3N11O2S — CID 178105487

About N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide

N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 178105487) has the molecular formula C38H42F3N11O2S and a molecular weight of 773.89 g/mol. Its IUPAC name is N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
• PubChem CID: 178105487
• Molecular Formula: C38H42F3N11O2S
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.32
• IUPAC Name: N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
• SMILES: CCN(c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1CCCN1C)C(C)c1cccnc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C38H42F3N11O2S/c1-5-51(20(2)22-11-8-16-44-32(22)48-36(53)38(39,40)41)34-25-19-45-52(21(3)26-12-9-17-50(26)4)35(25)47-33(46-34)29-23-10-6-14-37(30(23)54-49-29)15-7-13-27-28(37)24(18-42)31(43)55-27/h8,11,16,19-21,26H,5-7,9-10,12-15,17,43H2,1-4H3,(H,44,48,53)/t20?,21-,26-,37-/m0/s1
• InChIKey: YZFAVLZJRKWZHW-VLXXUABLSA-N
• XLogP: 7.09
• TPSA: 167.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide (CID 178105487) is N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide is CCN(c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1CCCN1C)C(C)c1cccnc1NC(=O)C(F)(F)F.

What is the InChIKey of N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide?

The InChIKey is YZFAVLZJRKWZHW-VLXXUABLSA-N. The full InChI is InChI=1S/C38H42F3N11O2S/c1-5-51(20(2)22-11-8-16-44-32(22)48-36(53)38(39,40)41)34-25-19-45-52(21(3)26-12-9-17-50(26)4)35(25)47-33(46-34)29-23-10-6-14-37(30(23)54-49-29)15-7-13-27-28(37)24(18-42)31(43)55-27/h8,11,16,19-21,26H,5-7,9-10,12-15,17,43H2,1-4H3,(H,44,48,53)/t20?,21-,26-,37-/m0/s1.

What are the key properties of N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide?

N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 773.89 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 178105487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).