(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6S — CID 155834776

IUPAC(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC1CCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c20-16(18-11-2-1-3-11)13-8-19(10-15-17-5-7-22-15)9-14-12(13)4-6-21-14;2*3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2,(H,18,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyMINBIPRGGJSXRT-BCIMQBNMSA-N
MW549.49 g/mol
LogP2.92
Rot. Bonds4

About (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834776) has the molecular formula C20H25F6N3O6S and a molecular weight of 549.49 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834776
Molecular FormulaC20H25F6N3O6S
Molecular Weight549.49 g/mol
Exact Mass549.14
IUPAC Name(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC1CCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c20-16(18-11-2-1-3-11)13-8-19(10-15-17-5-7-22-15)9-14-12(13)4-6-21-14;2*3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2,(H,18,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyMINBIPRGGJSXRT-BCIMQBNMSA-N
XLogP2.92
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155834776) is (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC1CCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MINBIPRGGJSXRT-BCIMQBNMSA-N. The full InChI is InChI=1S/C16H23N3O2S.2C2HF3O2/c20-16(18-11-2-1-3-11)13-8-19(10-15-17-5-7-22-15)9-14-12(13)4-6-21-14;2*3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2,(H,18,20);2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-N-cyclobutyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).