3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C32H36F9N7O8S — CID 73099478

IUPAC3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)c(N)c2c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N7O2S.3C2HF3O2/c1-16-17(2)20-21(27)22(36-24(20)31-18(16)3)23(34)29-9-12-32-10-6-26(7-11-32)25(35)30-15-33(26)14-19-5-4-8-28-13-19;3*3-2(4,5)1(6)7/h4-5,8,13H,6-7,9-12,14-15,27H2,1-3H3,(H,29,34)(H,30,35);3*(H,6,7)
InChIKeyOEYBZKJHUGCLRR-UHFFFAOYSA-N
MW849.73 g/mol
LogP4.25
Rot. Bonds6

About 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 73099478) has the molecular formula C32H36F9N7O8S and a molecular weight of 849.73 g/mol. Its IUPAC name is 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID73099478
Molecular FormulaC32H36F9N7O8S
Molecular Weight849.73 g/mol
Exact Mass849.22
IUPAC Name3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)c(N)c2c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N7O2S.3C2HF3O2/c1-16-17(2)20-21(27)22(36-24(20)31-18(16)3)23(34)29-9-12-32-10-6-26(7-11-32)25(35)30-15-33(26)14-19-5-4-8-28-13-19;3*3-2(4,5)1(6)7/h4-5,8,13H,6-7,9-12,14-15,27H2,1-3H3,(H,29,34)(H,30,35);3*(H,6,7)
InChIKeyOEYBZKJHUGCLRR-UHFFFAOYSA-N
XLogP4.25
TPSA228.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.73
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 73099478) is 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1nc2sc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)c(N)c2c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OEYBZKJHUGCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S.3C2HF3O2/c1-16-17(2)20-21(27)22(36-24(20)31-18(16)3)23(34)29-9-12-32-10-6-26(7-11-32)25(35)30-15-33(26)14-19-5-4-8-28-13-19;3*3-2(4,5)1(6)7/h4-5,8,13H,6-7,9-12,14-15,27H2,1-3H3,(H,29,34)(H,30,35);3*(H,6,7).
What are the key properties of 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 849.73 g/mol, XLogP of 4.25, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,6-trimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73099478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).