tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C34H44F3N7O7S — CID 68963339

IUPACtert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N7O5S.C2HF3O2/c1-6-38(7-2)16-17-43-24-12-8-10-22(18-24)26-19-25(29(45-26)37-30(41)36-27-20-33-13-14-34-27)28(40)35-23-11-9-15-39(21-23)31(42)44-32(3,4)5;3-2(4,5)1(6)7/h8,10,12-14,18-20,23H,6-7,9,11,15-17,21H2,1-5H3,(H,35,40)(H2,34,36,37,41);(H,6,7)
InChIKeyULGYKILWHYZWQV-UHFFFAOYSA-N
MW751.83 g/mol
LogP6.33
Rot. Bonds11

About tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68963339) has the molecular formula C34H44F3N7O7S and a molecular weight of 751.83 g/mol. Its IUPAC name is tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68963339
Molecular FormulaC34H44F3N7O7S
Molecular Weight751.83 g/mol
Exact Mass751.30
IUPAC Nametert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N7O5S.C2HF3O2/c1-6-38(7-2)16-17-43-24-12-8-10-22(18-24)26-19-25(29(45-26)37-30(41)36-27-20-33-13-14-34-27)28(40)35-23-11-9-15-39(21-23)31(42)44-32(3,4)5;3-2(4,5)1(6)7/h8,10,12-14,18-20,23H,6-7,9,11,15-17,21H2,1-5H3,(H,35,40)(H2,34,36,37,41);(H,6,7)
InChIKeyULGYKILWHYZWQV-UHFFFAOYSA-N
XLogP6.33
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 68963339) is tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ULGYKILWHYZWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5S.C2HF3O2/c1-6-38(7-2)16-17-43-24-12-8-10-22(18-24)26-19-25(29(45-26)37-30(41)36-27-20-33-13-14-34-27)28(40)35-23-11-9-15-39(21-23)31(42)44-32(3,4)5;3-2(4,5)1(6)7/h8,10,12-14,18-20,23H,6-7,9,11,15-17,21H2,1-5H3,(H,35,40)(H2,34,36,37,41);(H,6,7).
What are the key properties of tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 751.83 g/mol, XLogP of 6.33, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68963339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).