(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C17H20F3N3O3S — CID 127023985

IUPAC(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H](n3cccn3)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C15H19N3OS.C2HF3O2/c1-5-13-15(19-8-1)14(18-7-3-6-16-18)11-17(13)10-12-4-2-9-20-12;3-2(4,5)1(6)7/h2-4,6-7,9,13-15H,1,5,8,10-11H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyQIMAKHPPYGODKK-QRWISWEOSA-N
MW403.43 g/mol
LogP3.18
Rot. Bonds3

About (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127023985) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127023985
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H](n3cccn3)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C15H19N3OS.C2HF3O2/c1-5-13-15(19-8-1)14(18-7-3-6-16-18)11-17(13)10-12-4-2-9-20-12;3-2(4,5)1(6)7/h2-4,6-7,9,13-15H,1,5,8,10-11H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyQIMAKHPPYGODKK-QRWISWEOSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842376
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863901
(4aS,8R,8aS)-8-morpholin-4-yl-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845227
(3R,3aS,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861107
(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155860359
(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380135
(3R,3aR,7aS)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124826232
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
N-[(3R,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155838999
(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696442
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824206

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127023985) is (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C[C@@H](n3cccn3)[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is QIMAKHPPYGODKK-QRWISWEOSA-N. The full InChI is InChI=1S/C15H19N3OS.C2HF3O2/c1-5-13-15(19-8-1)14(18-7-3-6-16-18)11-17(13)10-12-4-2-9-20-12;3-2(4,5)1(6)7/h2-4,6-7,9,13-15H,1,5,8,10-11H2;(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 403.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).