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

C20H21F4N3O3S — CID 155828679

IUPAC[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20FN3OS.C2HF3O2/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17;3-2(4,5)1(6)7/h1-4,11-12,14-15H,5-10H2;(H,6,7)/t14-,15-;/m1./s1
InChIKeyWNFBAACVQJILJS-CTHHTMFSSA-N
MW459.47 g/mol
LogP3.51
Rot. Bonds3

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

[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828679) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155828679
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC Name[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C18H20FN3OS.C2HF3O2/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17;3-2(4,5)1(6)7/h1-4,11-12,14-15H,5-10H2;(H,6,7)/t14-,15-;/m1./s1
InChIKeyWNFBAACVQJILJS-CTHHTMFSSA-N
XLogP3.51
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828679) is [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WNFBAACVQJILJS-CTHHTMFSSA-N. The full InChI is InChI=1S/C18H20FN3OS.C2HF3O2/c19-16-3-1-13(2-4-16)7-21-8-14-5-6-22(10-15(14)9-21)18(23)17-11-24-12-20-17;3-2(4,5)1(6)7/h1-4,11-12,14-15H,5-10H2;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).