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

C19H26F3N3O3 — CID 127023622

IUPAC[(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CCN(C(C)C)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-12(2)19-7-6-15-9-20(11-16(15)10-19)17(21)14-5-4-13(3)18-8-14;3-2(4,5)1(6)7/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyCZIQEQXMVOSESG-IDVLALEDSA-N
MW401.43 g/mol
LogP2.83
Rot. Bonds2

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

[(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127023622) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127023622
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name[(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CCN(C(C)C)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-12(2)19-7-6-15-9-20(11-16(15)10-19)17(21)14-5-4-13(3)18-8-14;3-2(4,5)1(6)7/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyCZIQEQXMVOSESG-IDVLALEDSA-N
XLogP2.83
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 127023622) is [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2C[C@@H]3CCN(C(C)C)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CZIQEQXMVOSESG-IDVLALEDSA-N. The full InChI is InChI=1S/C17H25N3O.C2HF3O2/c1-12(2)19-7-6-15-9-20(11-16(15)10-19)17(21)14-5-4-13(3)18-8-14;3-2(4,5)1(6)7/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).