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-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O5S — CID 127022163

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-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3OS.2C2HF3O2/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17;2*3-2(4,5)1(6)7/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m1../s1
InChIKeyJJHRPMZXJBFCJC-GSWLIDSVSA-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-2-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022163) 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-2-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022163
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-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3OS.2C2HF3O2/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17;2*3-2(4,5)1(6)7/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m1../s1
InChIKeyJJHRPMZXJBFCJC-GSWLIDSVSA-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97460092
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 98777342
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-2-ylethanone
CID 98777361
N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742435
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745560
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127022746
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023255
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
(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023765
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127024040
1-[3-(Pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 154887204
[(2S,3aS,6aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155823822

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-2-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127022163) 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-2-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-2-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)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-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJHRPMZXJBFCJC-GSWLIDSVSA-N. The full InChI is InChI=1S/C19H29N3OS.2C2HF3O2/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17;2*3-2(4,5)1(6)7/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3;2*(H,6,7)/t15-,16+,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-2-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-2-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-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).