(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155839195

IUPAC(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-10-13(8-21-23)11-24-6-2-16-15(12-24)14(3-7-26-16)18(25)22-17-9-19-4-5-20-17;3-2(4,5)1(6)7/h4-5,8-10,14-16H,2-3,6-7,11-12H2,1H3,(H,20,22,25);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyOEKPSHLGRDXTCS-UDHFTORSSA-N
MW470.45 g/mol
LogP1.71
Rot. Bonds4

About (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839195) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839195
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-10-13(8-21-23)11-24-6-2-16-15(12-24)14(3-7-26-16)18(25)22-17-9-19-4-5-20-17;3-2(4,5)1(6)7/h4-5,8-10,14-16H,2-3,6-7,11-12H2,1H3,(H,20,22,25);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyOEKPSHLGRDXTCS-UDHFTORSSA-N
XLogP1.71
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388715
(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367214
(4S,4aR,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 125240371
(4S,4aS,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 125240374
(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid
CID 155876698
(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 155876699
(4R,4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;formic acid
CID 171692612

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155839195) is (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)Nc4cnccn4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OEKPSHLGRDXTCS-UDHFTORSSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-23-10-13(8-21-23)11-24-6-2-16-15(12-24)14(3-7-26-16)18(25)22-17-9-19-4-5-20-17;3-2(4,5)1(6)7/h4-5,8-10,14-16H,2-3,6-7,11-12H2,1H3,(H,20,22,25);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).