(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O6 — CID 127023743

IUPAC(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.2C2HF3O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16;2*3-2(4,5)1(6)7/h9-10,14-16H,2-8,11-12H2,1H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1
InChIKeyNAGOFSHWLHFLCK-WKXLSLHPSA-N
MW534.45 g/mol
LogP1.75
Rot. Bonds3

About (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023743) has the molecular formula C20H28F6N4O6 and a molecular weight of 534.45 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023743
Molecular FormulaC20H28F6N4O6
Molecular Weight534.45 g/mol
Exact Mass534.19
IUPAC Name(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.2C2HF3O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16;2*3-2(4,5)1(6)7/h9-10,14-16H,2-8,11-12H2,1H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1
InChIKeyNAGOFSHWLHFLCK-WKXLSLHPSA-N
XLogP1.75
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023743) is (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NAGOFSHWLHFLCK-WKXLSLHPSA-N. The full InChI is InChI=1S/C16H26N4O2.2C2HF3O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16;2*3-2(4,5)1(6)7/h9-10,14-16H,2-8,11-12H2,1H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1.
What are the key properties of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).