2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O6 — CID 155853586

IUPAC2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2.2C2HF3O2/c1-18(2)16(22)12-23-14-8-13-9-20(6-7-21(13)10-14)11-15-17-4-5-19(15)3;2*3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyCWMWHPILECKGHA-WICJZZOFSA-N
MW549.47 g/mol
LogP1.05
Rot. Bonds5

About 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853586) has the molecular formula C20H29F6N5O6 and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853586
Molecular FormulaC20H29F6N5O6
Molecular Weight549.47 g/mol
Exact Mass549.20
IUPAC Name2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2.2C2HF3O2/c1-18(2)16(22)12-23-14-8-13-9-20(6-7-21(13)10-14)11-15-17-4-5-19(15)3;2*3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyCWMWHPILECKGHA-WICJZZOFSA-N
XLogP1.05
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;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

Related Compounds

(4aR,7aS)-6-cyclohexyl-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775140
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022530
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022784
8-[[1-(2,2-Difluoroethyl)imidazol-2-yl]methyl]-4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 164641972
2-[2-(1-Methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887228
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155827672
1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155827864
1'-(2-methoxyacetyl)-N,N-dimethylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828367
[1'-(Cyclopropylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155828583
6-N,6-N-diethyl-1-N',1-N'-dimethylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155829528
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831397

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155853586) is 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CWMWHPILECKGHA-WICJZZOFSA-N. The full InChI is InChI=1S/C16H27N5O2.2C2HF3O2/c1-18(2)16(22)12-23-14-8-13-9-20(6-7-21(13)10-14)11-15-17-4-5-19(15)3;2*3-2(4,5)1(6)7/h4-5,13-14H,6-12H2,1-3H3;2*(H,6,7)/t13-,14+;;/m0../s1.
What are the key properties of 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.47 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).