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

C18H24F6N4O6 — CID 155828895

IUPAC(3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.2C2HF3O2/c1-15-13(19)14-4-6-20-12(14)3-5-18(10-14)9-11-7-16-17(2)8-11;2*3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,19);2*(H,6,7)/t12-,14-;;/m1../s1
InChIKeyWPQDHUUHPPQWIV-OJNIYTAOSA-N
MW506.40 g/mol
LogP1.41
Rot. Bonds3

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

(3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828895) has the molecular formula C18H24F6N4O6 and a molecular weight of 506.40 g/mol. Its IUPAC name is (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828895
Molecular FormulaC18H24F6N4O6
Molecular Weight506.40 g/mol
Exact Mass506.16
IUPAC Name(3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.2C2HF3O2/c1-15-13(19)14-4-6-20-12(14)3-5-18(10-14)9-11-7-16-17(2)8-11;2*3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,19);2*(H,6,7)/t12-,14-;;/m1../s1
InChIKeyWPQDHUUHPPQWIV-OJNIYTAOSA-N
XLogP1.41
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155828895) is (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WPQDHUUHPPQWIV-OJNIYTAOSA-N. The full InChI is InChI=1S/C14H22N4O2.2C2HF3O2/c1-15-13(19)14-4-6-20-12(14)3-5-18(10-14)9-11-7-16-17(2)8-11;2*3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,19);2*(H,6,7)/t12-,14-;;/m1../s1.
What are the key properties of (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).