2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C23H28F9N5O6S — CID 127022336

IUPAC2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5S.3C2HF3O2/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17;3*3-2(4,5)1(6)7/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3;3*(H,6,7)/t14-,15+,16+;;;/m1.../s1
InChIKeyWXSNWDBILWGUCA-UVXJRTBASA-N
MW673.56 g/mol
LogP4.62
Rot. Bonds4

About 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022336) has the molecular formula C23H28F9N5O6S and a molecular weight of 673.56 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022336
Molecular FormulaC23H28F9N5O6S
Molecular Weight673.56 g/mol
Exact Mass673.16
IUPAC Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5S.3C2HF3O2/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17;3*3-2(4,5)1(6)7/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3;3*(H,6,7)/t14-,15+,16+;;;/m1.../s1
InChIKeyWXSNWDBILWGUCA-UVXJRTBASA-N
XLogP4.62
TPSA149.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 127022336) is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1.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 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WXSNWDBILWGUCA-UVXJRTBASA-N. The full InChI is InChI=1S/C17H25N5S.3C2HF3O2/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17;3*3-2(4,5)1(6)7/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3;3*(H,6,7)/t14-,15+,16+;;;/m1.../s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 673.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).