[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C27H39F6N5O5 — CID 155842147

IUPAC[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1C[C@H]2C3(CCN(Cc4cnn(C)c4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O.2C2HF3O2/c1-3-26-17-20-22(6-7-23(20,18-26)21(29)28-10-4-5-11-28)8-12-27(13-9-22)16-19-14-24-25(2)15-19;2*3-2(4,5)1(6)7/h14-15,20H,3-13,16-18H2,1-2H3;2*(H,6,7)/t20-,23+;;/m0../s1
InChIKeyHTQHAUXJFGTDAN-HEQYEGJGSA-N
MW627.63 g/mol
LogP3.62
Rot. Bonds4

About [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842147) has the molecular formula C27H39F6N5O5 and a molecular weight of 627.63 g/mol. Its IUPAC name is [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842147
Molecular FormulaC27H39F6N5O5
Molecular Weight627.63 g/mol
Exact Mass627.29
IUPAC Name[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1C[C@H]2C3(CCN(Cc4cnn(C)c4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O.2C2HF3O2/c1-3-26-17-20-22(6-7-23(20,18-26)21(29)28-10-4-5-11-28)8-12-27(13-9-22)16-19-14-24-25(2)15-19;2*3-2(4,5)1(6)7/h14-15,20H,3-13,16-18H2,1-2H3;2*(H,6,7)/t20-,23+;;/m0../s1
InChIKeyHTQHAUXJFGTDAN-HEQYEGJGSA-N
XLogP3.62
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155842147) is [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CCN1C[C@H]2C3(CCN(Cc4cnn(C)c4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTQHAUXJFGTDAN-HEQYEGJGSA-N. The full InChI is InChI=1S/C23H37N5O.2C2HF3O2/c1-3-26-17-20-22(6-7-23(20,18-26)21(29)28-10-4-5-11-28)8-12-27(13-9-22)16-19-14-24-25(2)15-19;2*3-2(4,5)1(6)7/h14-15,20H,3-13,16-18H2,1-2H3;2*(H,6,7)/t20-,23+;;/m0../s1.
What are the key properties of [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.63 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).