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

C20H27F3N4O4 — CID 155850097

IUPAC(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@H]2C[C@@H]3CCN(C4CCC4)C[C@H]3O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-12-8-20-14(9-19-12)10-21-18(23)16-7-13-5-6-22(11-17(13)24-16)15-3-2-4-15;3-2(4,5)1(6)7/h8-9,13,15-17H,2-7,10-11H2,1H3,(H,21,23);(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyUYIRNFKKSOXXBX-BMDXIMQFSA-N
MW444.45 g/mol
LogP2.07
Rot. Bonds4

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

(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850097) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850097
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@H]2C[C@@H]3CCN(C4CCC4)C[C@H]3O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-12-8-20-14(9-19-12)10-21-18(23)16-7-13-5-6-22(11-17(13)24-16)15-3-2-4-15;3-2(4,5)1(6)7/h8-9,13,15-17H,2-7,10-11H2,1H3,(H,21,23);(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyUYIRNFKKSOXXBX-BMDXIMQFSA-N
XLogP2.07
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850097) is (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(CNC(=O)[C@H]2C[C@@H]3CCN(C4CCC4)C[C@H]3O2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYIRNFKKSOXXBX-BMDXIMQFSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-12-8-20-14(9-19-12)10-21-18(23)16-7-13-5-6-22(11-17(13)24-16)15-3-2-4-15;3-2(4,5)1(6)7/h8-9,13,15-17H,2-7,10-11H2,1H3,(H,21,23);(H,6,7)/t13-,16+,17+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).