[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O5 — CID 155855726

IUPAC[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@H]3CN(CCN4CCCC4)CC[C@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.2C2HF3O2/c1-17-4-6-18(7-5-17)21(25)24-15-19-8-11-23(14-20(19)16-24)13-12-22-9-2-3-10-22;2*3-2(4,5)1(6)7/h4-7,19-20H,2-3,8-16H2,1H3;2*(H,6,7)/t19-,20+;;/m0../s1
InChIKeyGHBZNNBAXIETRN-HUQPAIQZSA-N
MW569.54 g/mol
LogP3.75
Rot. Bonds4

About [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855726) has the molecular formula C25H33F6N3O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855726
Molecular FormulaC25H33F6N3O5
Molecular Weight569.54 g/mol
Exact Mass569.23
IUPAC Name[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@H]3CN(CCN4CCCC4)CC[C@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.2C2HF3O2/c1-17-4-6-18(7-5-17)21(25)24-15-19-8-11-23(14-20(19)16-24)13-12-22-9-2-3-10-22;2*3-2(4,5)1(6)7/h4-7,19-20H,2-3,8-16H2,1H3;2*(H,6,7)/t19-,20+;;/m0../s1
InChIKeyGHBZNNBAXIETRN-HUQPAIQZSA-N
XLogP3.75
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155838584
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154889136
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155855726) is [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2C[C@H]3CN(CCN4CCCC4)CC[C@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GHBZNNBAXIETRN-HUQPAIQZSA-N. The full InChI is InChI=1S/C21H31N3O.2C2HF3O2/c1-17-4-6-18(7-5-17)21(25)24-15-19-8-11-23(14-20(19)16-24)13-12-22-9-2-3-10-22;2*3-2(4,5)1(6)7/h4-7,19-20H,2-3,8-16H2,1H3;2*(H,6,7)/t19-,20+;;/m0../s1.
What are the key properties of [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).