(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O5 — CID 127022135

IUPAC(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-13-6-7-16(19-18-13)21-11-14-5-4-10-22-17(14)15(12-21)20-8-2-3-9-20;2*3-2(4,5)1(6)7/h6-7,14-15,17H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1
InChIKeyIWJVTMQLVQRXGE-WMIKHVLESA-N
MW530.47 g/mol
LogP3.13
Rot. Bonds2

About (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022135) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022135
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC Name(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-13-6-7-16(19-18-13)21-11-14-5-4-10-22-17(14)15(12-21)20-8-2-3-9-20;2*3-2(4,5)1(6)7/h6-7,14-15,17H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1
InChIKeyIWJVTMQLVQRXGE-WMIKHVLESA-N
XLogP3.13
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127022135) is (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWJVTMQLVQRXGE-WMIKHVLESA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-13-6-7-16(19-18-13)21-11-14-5-4-10-22-17(14)15(12-21)20-8-2-3-9-20;2*3-2(4,5)1(6)7/h6-7,14-15,17H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).