(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 155829508

IUPAC(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(17-11-1-2-11)10-7-13-12(3-5-20-13)18(8-10)9-14-16-4-6-21-14;3-2(4,5)1(6)7/h4,6,10-13H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyGXWPIJRRZJJGSQ-JJZGMWGRSA-N
MW421.44 g/mol
LogP2.03
Rot. Bonds4

About (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829508) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829508
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(17-11-1-2-11)10-7-13-12(3-5-20-13)18(8-10)9-14-16-4-6-21-14;3-2(4,5)1(6)7/h4,6,10-13H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyGXWPIJRRZJJGSQ-JJZGMWGRSA-N
XLogP2.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155829508) is (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXWPIJRRZJJGSQ-JJZGMWGRSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-15(17-11-1-2-11)10-7-13-12(3-5-20-13)18(8-10)9-14-16-4-6-21-14;3-2(4,5)1(6)7/h4,6,10-13H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t10-,12+,13+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).