1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O5S — CID 127023736

IUPAC1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3OS.2C2HF3O2/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15;2*3-2(4,5)1(6)7/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m1../s1
InChIKeyNVYYZUVICNHSQL-AEZYREPJSA-N
MW575.57 g/mol
LogP3.57
Rot. Bonds4

About 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023736) has the molecular formula C23H31F6N3O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023736
Molecular FormulaC23H31F6N3O5S
Molecular Weight575.57 g/mol
Exact Mass575.19
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3OS.2C2HF3O2/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15;2*3-2(4,5)1(6)7/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m1../s1
InChIKeyNVYYZUVICNHSQL-AEZYREPJSA-N
XLogP3.57
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127023736) is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NVYYZUVICNHSQL-AEZYREPJSA-N. The full InChI is InChI=1S/C19H29N3OS.2C2HF3O2/c1-20-17(13-21-6-2-3-7-21)11-16-12-22(8-4-18(16)20)19(23)10-15-5-9-24-14-15;2*3-2(4,5)1(6)7/h5,9,14,16-18H,2-4,6-8,10-13H2,1H3;2*(H,6,7)/t16-,17+,18+;;/m1../s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.57 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).