(7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C37H44F3N13O3S — CID 176946852

About (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946852) has the molecular formula C37H44F3N13O3S and a molecular weight of 807.91 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946852
• Molecular Formula: C37H44F3N13O3S
• Molecular Weight: 807.91 g/mol
• Exact Mass: 807.34
• IUPAC Name: (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CC3(CCCC(C)(C)N(C(=O)n4cnc(OC(F)(F)F)n4)C3)C2)n1
• InChI: InChI=1S/C37H44F3N13O3S/c1-21-16-43-13-14-51(21)31-46-29(26-22-7-4-11-36(27(22)56-49-26)12-5-8-24-25(36)23(15-41)28(42)57-24)45-30(47-31)50-17-35(18-50)10-6-9-34(2,3)52(19-35)33(54)53-20-44-32(48-53)55-37(38,39)40/h20-21,43H,4-14,16-19,42H2,1-3H3/t21-,36-/m0/s1
• InChIKey: CRKQIBDQSHNJRQ-BMBVOOAPSA-N
• XLogP: 5.03
• TPSA: 193.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.91
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946852) is (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CC3(CCCC(C)(C)N(C(=O)n4cnc(OC(F)(F)F)n4)C3)C2)n1.

What is the InChIKey of (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is CRKQIBDQSHNJRQ-BMBVOOAPSA-N. The full InChI is InChI=1S/C37H44F3N13O3S/c1-21-16-43-13-14-51(21)31-46-29(26-22-7-4-11-36(27(22)56-49-26)12-5-8-24-25(36)23(15-41)28(42)57-24)45-30(47-31)50-17-35(18-50)10-6-9-34(2,3)52(19-35)33(54)53-20-44-32(48-53)55-37(38,39)40/h20-21,43H,4-14,16-19,42H2,1-3H3/t21-,36-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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 807.91 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-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 176946852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).