[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155847107

IUPAC[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-9-13(8-18-19)10-20-11-15(14-4-7-23-16(14)12-20)17(22)21-5-2-3-6-24-21;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyNFOGNBDQAHDFCP-MLZPLGHASA-N
MW448.44 g/mol
LogP1.44
Rot. Bonds3

About [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155847107) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155847107
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-9-13(8-18-19)10-20-11-15(14-4-7-23-16(14)12-20)17(22)21-5-2-3-6-24-21;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyNFOGNBDQAHDFCP-MLZPLGHASA-N
XLogP1.44
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155847107) is [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NFOGNBDQAHDFCP-MLZPLGHASA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-19-9-13(8-18-19)10-20-11-15(14-4-7-23-16(14)12-20)17(22)21-5-2-3-6-24-21;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t14-,15-,16+;/m0./s1.
What are the key properties of [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).