(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)

C25H27F9N4O7 — CID 127023792

IUPAC(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)nc1
InChIInChI=1S/C19H24N4O.3C2HF3O2/c1-3-9-20-16(7-1)13-23-12-15-6-5-11-24-19(15)17(14-23)22-18-8-2-4-10-21-18;3*3-2(4,5)1(6)7/h1-4,7-10,15,17,19H,5-6,11-14H2,(H,21,22);3*(H,6,7)/t15-,17+,19-;;;/m0.../s1
InChIKeyLFEPAVYMTCVXGX-PUPVFOBBSA-N
MW666.49 g/mol
LogP4.47
Rot. Bonds4

About (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023792) has the molecular formula C25H27F9N4O7 and a molecular weight of 666.49 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023792
Molecular FormulaC25H27F9N4O7
Molecular Weight666.49 g/mol
Exact Mass666.17
IUPAC Name(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)nc1
InChIInChI=1S/C19H24N4O.3C2HF3O2/c1-3-9-20-16(7-1)13-23-12-15-6-5-11-24-19(15)17(14-23)22-18-8-2-4-10-21-18;3*3-2(4,5)1(6)7/h1-4,7-10,15,17,19H,5-6,11-14H2,(H,21,22);3*(H,6,7)/t15-,17+,19-;;;/m0.../s1
InChIKeyLFEPAVYMTCVXGX-PUPVFOBBSA-N
XLogP4.47
TPSA162.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.49
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) (CID 127023792) is (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)nc1.
What is the InChIKey of (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LFEPAVYMTCVXGX-PUPVFOBBSA-N. The full InChI is InChI=1S/C19H24N4O.3C2HF3O2/c1-3-9-20-16(7-1)13-23-12-15-6-5-11-24-19(15)17(14-23)22-18-8-2-4-10-21-18;3*3-2(4,5)1(6)7/h1-4,7-10,15,17,19H,5-6,11-14H2,(H,21,22);3*(H,6,7)/t15-,17+,19-;;;/m0.../s1.
What are the key properties of (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 666.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).