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

C17H25F3N4O4 — CID 155854562

IUPAC(2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17(2)15(20)13-6-12-4-5-19(10-14(12)21-13)9-11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyHTVCSXPRKBAOER-NPTJMSEESA-N
MW406.41 g/mol
LogP1.12
Rot. Bonds3

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

(2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155854562) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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(2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155854562
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name(2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17(2)15(20)13-6-12-4-5-19(10-14(12)21-13)9-11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyHTVCSXPRKBAOER-NPTJMSEESA-N
XLogP1.12
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155854562) is (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 HTVCSXPRKBAOER-NPTJMSEESA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-17(2)15(20)13-6-12-4-5-19(10-14(12)21-13)9-11-7-16-18(3)8-11;3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3;(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 406.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N,N-dimethyl-6-[(1-methylpyrazol-4-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 155854562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).