(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155834775

IUPAC(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H](C(=O)NC3CCC3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-8-12(7-18-20)9-21-10-15(14-5-6-23-16(14)11-21)17(22)19-13-3-2-4-13;3-2(4,5)1(6)7/h7-8,13-16H,2-6,9-11H2,1H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyPPXRCNCIRGHHHY-MLZPLGHASA-N
MW432.44 g/mol
LogP1.56
Rot. Bonds4

About (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834775) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834775
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H](C(=O)NC3CCC3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-8-12(7-18-20)9-21-10-15(14-5-6-23-16(14)11-21)17(22)19-13-3-2-4-13;3-2(4,5)1(6)7/h7-8,13-16H,2-6,9-11H2,1H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyPPXRCNCIRGHHHY-MLZPLGHASA-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 (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155834775) is (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H](C(=O)NC3CCC3)[C@@H]3CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PPXRCNCIRGHHHY-MLZPLGHASA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-20-8-12(7-18-20)9-21-10-15(14-5-6-23-16(14)11-21)17(22)19-13-3-2-4-13;3-2(4,5)1(6)7/h7-8,13-16H,2-6,9-11H2,1H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-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 (3aS,4R,7aS)-N-cyclobutyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).