(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C19H20F4N6O4 — CID 127022396

IUPAC(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN6O2.C2HF3O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15;3-2(4,5)1(6)7/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25);(H,6,7)/t11-,12-,14+;/m1./s1
InChIKeyVEMTUEAFHGJGJH-KGPGMOODSA-N
MW472.40 g/mol
LogP1.91
Rot. Bonds3

About (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022396) has the molecular formula C19H20F4N6O4 and a molecular weight of 472.40 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022396
Molecular FormulaC19H20F4N6O4
Molecular Weight472.40 g/mol
Exact Mass472.15
IUPAC Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN6O2.C2HF3O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15;3-2(4,5)1(6)7/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25);(H,6,7)/t11-,12-,14+;/m1./s1
InChIKeyVEMTUEAFHGJGJH-KGPGMOODSA-N
XLogP1.91
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 127022396) is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cnccn1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VEMTUEAFHGJGJH-KGPGMOODSA-N. The full InChI is InChI=1S/C17H19FN6O2.C2HF3O2/c18-13-6-21-17(22-7-13)24-4-1-14-11(9-24)5-12(10-26-14)16(25)23-15-8-19-2-3-20-15;3-2(4,5)1(6)7/h2-3,6-8,11-12,14H,1,4-5,9-10H2,(H,20,23,25);(H,6,7)/t11-,12-,14+;/m1./s1.
What are the key properties of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).