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

C19H29F3N4O4 — CID 155828818

IUPAC(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-12(2)19-17(22)14-5-7-23-16-4-6-21(11-15(14)16)10-13-8-18-20(3)9-13;3-2(4,5)1(6)7/h8-9,12,14-16H,4-7,10-11H2,1-3H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyASJIBMLQBINMDU-UDHFTORSSA-N
MW434.46 g/mol
LogP1.80
Rot. Bonds4

About (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828818) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828818
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name(4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-12(2)19-17(22)14-5-7-23-16-4-6-21(11-15(14)16)10-13-8-18-20(3)9-13;3-2(4,5)1(6)7/h8-9,12,14-16H,4-7,10-11H2,1-3H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyASJIBMLQBINMDU-UDHFTORSSA-N
XLogP1.80
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155828818) is (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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-propan-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-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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 ASJIBMLQBINMDU-UDHFTORSSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-12(2)19-17(22)14-5-7-23-16-4-6-21(11-15(14)16)10-13-8-18-20(3)9-13;3-2(4,5)1(6)7/h8-9,12,14-16H,4-7,10-11H2,1-3H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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-propan-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 434.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-N-propan-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 155828818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).