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

C19H26F3N3O4S — CID 127022061

IUPAC(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H](C(=O)NCC2CC2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-11-16(23-10-19-11)9-20-7-14(13-4-5-22-15(13)8-20)17(21)18-6-12-2-3-12;3-2(4,5)1(6)7/h10,12-15H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyWVUWPZQDVMFXFR-UEHWSTJSSA-N
MW449.50 g/mol
LogP2.45
Rot. Bonds5

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

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022061) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022061
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@H](C(=O)NCC2CC2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-11-16(23-10-19-11)9-20-7-14(13-4-5-22-15(13)8-20)17(21)18-6-12-2-3-12;3-2(4,5)1(6)7/h10,12-15H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyWVUWPZQDVMFXFR-UEHWSTJSSA-N
XLogP2.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127022061) is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@H](C(=O)NCC2CC2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WVUWPZQDVMFXFR-UEHWSTJSSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-11-16(23-10-19-11)9-20-7-14(13-4-5-22-15(13)8-20)17(21)18-6-12-2-3-12;3-2(4,5)1(6)7/h10,12-15H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).