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

C20H26F3N5O4 — CID 171689666

IUPAC(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-6-7-17(21-20-14)23-13-16(18-15(23)5-2-11-25-18)24-12-4-10-22-9-3-8-19-22;3-2(4,5)1(6)7/h3,6-9,15-16,18H,2,4-5,10-13H2,1H3;(H,6,7)/t15-,16+,18+;/m1./s1
InChIKeyXNSFUMAQHQBVFB-ILOWUWAQSA-N
MW457.45 g/mol
LogP2.46
Rot. Bonds6

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

(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171689666) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID171689666
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-6-7-17(21-20-14)23-13-16(18-15(23)5-2-11-25-18)24-12-4-10-22-9-3-8-19-22;3-2(4,5)1(6)7/h3,6-9,15-16,18H,2,4-5,10-13H2,1H3;(H,6,7)/t15-,16+,18+;/m1./s1
InChIKeyXNSFUMAQHQBVFB-ILOWUWAQSA-N
XLogP2.46
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840133
2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97387787
2-[[(3R,3aR,7aS)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 133142435
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693663
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155837621
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695644
(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142476
(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387842
(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155877082
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364853
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364838

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171689666) is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccc(N2C[C@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is XNSFUMAQHQBVFB-ILOWUWAQSA-N. The full InChI is InChI=1S/C18H25N5O2.C2HF3O2/c1-14-6-7-17(21-20-14)23-13-16(18-15(23)5-2-11-25-18)24-12-4-10-22-9-3-8-19-22;3-2(4,5)1(6)7/h3,6-9,15-16,18H,2,4-5,10-13H2,1H3;(H,6,7)/t15-,16+,18+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171689666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).