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

C19H27F3N4O4 — CID 171672619

IUPAC(4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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)NC4CC4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-9-12(8-18-20)10-21-6-4-16-15(11-21)14(5-7-23-16)17(22)19-13-2-3-13;3-2(4,5)1(6)7/h8-9,13-16H,2-7,10-11H2,1H3,(H,19,22);(H,6,7)/t14-,15+,16-;/m1./s1
InChIKeyYEDTZJXMVYCJGL-GBEOHXTHSA-N
MW432.44 g/mol
LogP1.56
Rot. Bonds4

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

(4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171672619) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171672619
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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)NC4CC4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-9-12(8-18-20)10-21-6-4-16-15(11-21)14(5-7-23-16)17(22)19-13-2-3-13;3-2(4,5)1(6)7/h8-9,13-16H,2-7,10-11H2,1H3,(H,19,22);(H,6,7)/t14-,15+,16-;/m1./s1
InChIKeyYEDTZJXMVYCJGL-GBEOHXTHSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 171672619) is (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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)NC4CC4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEDTZJXMVYCJGL-GBEOHXTHSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-20-9-12(8-18-20)10-21-6-4-16-15(11-21)14(5-7-23-16)17(22)19-13-2-3-13;3-2(4,5)1(6)7/h8-9,13-16H,2-7,10-11H2,1H3,(H,19,22);(H,6,7)/t14-,15+,16-;/m1./s1.
What are the key properties of (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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 432.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-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 171672619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).