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

C20H27F3N2O4S — CID 127023108

IUPAC1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16;3-2(4,5)1(6)7/h2,4,8,14-16H,1,3,5-7,9-13H2;(H,6,7)/t14-,15+,16?;/m0./s1
InChIKeyCWWGXWWKFCDBEM-NKZKTGFWSA-N
MW448.51 g/mol
LogP2.88
Rot. Bonds4

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

1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023108) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023108
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16;3-2(4,5)1(6)7/h2,4,8,14-16H,1,3,5-7,9-13H2;(H,6,7)/t14-,15+,16?;/m0./s1
InChIKeyCWWGXWWKFCDBEM-NKZKTGFWSA-N
XLogP2.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 127023108) is 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CWWGXWWKFCDBEM-NKZKTGFWSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16;3-2(4,5)1(6)7/h2,4,8,14-16H,1,3,5-7,9-13H2;(H,6,7)/t14-,15+,16?;/m0./s1.
What are the key properties of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).