[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O3 — CID 127023808

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17;3-2(4,5)1(6)7/h7-8,10,14-16H,1-6,9,11-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyQUGUVQRAHIIBKP-IDVLALEDSA-N
MW428.46 g/mol
LogP2.97
Rot. Bonds2

About [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023808) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023808
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17;3-2(4,5)1(6)7/h7-8,10,14-16H,1-6,9,11-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyQUGUVQRAHIIBKP-IDVLALEDSA-N
XLogP2.97
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone
CID 97402616
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone
CID 97508726
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 97508727
Cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742287
Cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742289
(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022096
(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022178
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 127023070
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 127023071
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
CID 127023809
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 127023859

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid (CID 127023808) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid is O=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QUGUVQRAHIIBKP-IDVLALEDSA-N. The full InChI is InChI=1S/C18H26N4O.C2HF3O2/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17;3-2(4,5)1(6)7/h7-8,10,14-16H,1-6,9,11-13H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).