N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide

C37H38F3N11O3S — CID 178105685

About N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide

N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide (PubChem CID 178105685) has the molecular formula C37H38F3N11O3S and a molecular weight of 773.85 g/mol. Its IUPAC name is N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 178105685
• Molecular Formula: C37H38F3N11O3S
• Molecular Weight: 773.85 g/mol
• Exact Mass: 773.28
• IUPAC Name: N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(NC(=O)C(F)(F)F)c(C#N)c54)nc31)N(C)C(c1cccnc1N)CO2
• InChI: InChI=1S/C37H38F3N11O3S/c1-18(22-10-7-15-49(22)2)51-32-25-31(50(3)23(17-53-33(25)47-51)19-9-6-14-43-29(19)42)44-30(45-32)27-20-8-4-12-36(28(20)54-48-27)13-5-11-24-26(36)21(16-41)34(55-24)46-35(52)37(38,39)40/h6,9,14,18,22-23H,4-5,7-8,10-13,15,17H2,1-3H3,(H2,42,43)(H,46,52)/t18-,22-,23?,36-/m0/s1
• InChIKey: JPMLIWLWNJHYEV-CRTVIURWSA-N
• XLogP: 6.08
• TPSA: 177.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide (CID 178105685) is N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide is C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(NC(=O)C(F)(F)F)c(C#N)c54)nc31)N(C)C(c1cccnc1N)CO2.

What is the InChIKey of N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide?

The InChIKey is JPMLIWLWNJHYEV-CRTVIURWSA-N. The full InChI is InChI=1S/C37H38F3N11O3S/c1-18(22-10-7-15-49(22)2)51-32-25-31(50(3)23(17-53-33(25)47-51)19-9-6-14-43-29(19)42)44-30(45-32)27-20-8-4-12-36(28(20)54-48-27)13-5-11-24-26(36)21(16-41)34(55-24)46-35(52)37(38,39)40/h6,9,14,18,22-23H,4-5,7-8,10-13,15,17H2,1-3H3,(H2,42,43)(H,46,52)/t18-,22-,23?,36-/m0/s1.

What are the key properties of N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide?

N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide has a molecular weight of 773.85 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-3-[10-(2-amino-3-pyridinyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 178105685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).