(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O4S — CID 155824872

IUPAC(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3CN(Cc4ccsc4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-19-7-15(6-18-19)9-20-4-2-16-10-21(12-17(16)11-20)8-14-3-5-22-13-14;2*3-2(4,5)1(6)7/h3,5-7,13,16-17H,2,4,8-12H2,1H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyYWNQPFNILCPHCL-LWPKXAGOSA-N
MW544.52 g/mol
LogP3.70
Rot. Bonds4

About (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824872) has the molecular formula C21H26F6N4O4S and a molecular weight of 544.52 g/mol. Its IUPAC name is (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824872
Molecular FormulaC21H26F6N4O4S
Molecular Weight544.52 g/mol
Exact Mass544.16
IUPAC Name(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3CN(Cc4ccsc4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-19-7-15(6-18-19)9-20-4-2-16-10-21(12-17(16)11-20)8-14-3-5-22-13-14;2*3-2(4,5)1(6)7/h3,5-7,13,16-17H,2,4,8-12H2,1H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyYWNQPFNILCPHCL-LWPKXAGOSA-N
XLogP3.70
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155824872) is (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3CN(Cc4ccsc4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YWNQPFNILCPHCL-LWPKXAGOSA-N. The full InChI is InChI=1S/C17H24N4S.2C2HF3O2/c1-19-7-15(6-18-19)9-20-4-2-16-10-21(12-17(16)11-20)8-14-3-5-22-13-14;2*3-2(4,5)1(6)7/h3,5-7,13,16-17H,2,4,8-12H2,1H3;2*(H,6,7)/t16-,17+;;/m1../s1.
What are the key properties of (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).