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

C19H26F3N3O4S — CID 155828877

IUPAC(2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3C[C@@H](C(=O)NCC4CC4)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-11-19-14(10-23-11)8-20-5-4-13-6-15(22-16(13)9-20)17(21)18-7-12-2-3-12;3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,15-,16+;/m0./s1
InChIKeyMPKRAOIGVCNGDS-BDUBYZFESA-N
MW449.50 g/mol
LogP2.59
Rot. Bonds5

About (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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 155828877) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828877
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name(2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3C[C@@H](C(=O)NCC4CC4)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-11-19-14(10-23-11)8-20-5-4-13-6-15(22-16(13)9-20)17(21)18-7-12-2-3-12;3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,15-,16+;/m0./s1
InChIKeyMPKRAOIGVCNGDS-BDUBYZFESA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828877) is (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@H]3C[C@@H](C(=O)NCC4CC4)O[C@@H]3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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 MPKRAOIGVCNGDS-BDUBYZFESA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-11-19-14(10-23-11)8-20-5-4-13-6-15(22-16(13)9-20)17(21)18-7-12-2-3-12;3-2(4,5)1(6)7/h10,12-13,15-16H,2-9H2,1H3,(H,18,21);(H,6,7)/t13-,15-,16+;/m0./s1.
What are the key properties of (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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 449.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-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 155828877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).