N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C20H26F3N3O4 — CID 171693460

IUPACN-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1OC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2.C2HF3O2/c22-18(13-4-5-13)20-9-17-16-6-8-21(10-14(16)12-23-17)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-3,7,13-14,16-17H,4-6,8-12H2,(H,20,22);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyXKJXNXJCDFCCHA-BDURURIASA-N
MW429.44 g/mol
LogP2.08
Rot. Bonds5

About N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171693460) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID171693460
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC NameN-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1OC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2.C2HF3O2/c22-18(13-4-5-13)20-9-17-16-6-8-21(10-14(16)12-23-17)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-3,7,13-14,16-17H,4-6,8-12H2,(H,20,22);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyXKJXNXJCDFCCHA-BDURURIASA-N
XLogP2.08
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[(1S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826925
2-[(1R,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693288
2-[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155854325
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171673262
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697543
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155853665
[(3R,4aR,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692711
N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853510
N-[[(1R,3aS,7aS)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 97380295
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
N-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 1071352

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 171693460) is N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1OC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XKJXNXJCDFCCHA-BDURURIASA-N. The full InChI is InChI=1S/C18H25N3O2.C2HF3O2/c22-18(13-4-5-13)20-9-17-16-6-8-21(10-14(16)12-23-17)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-3,7,13-14,16-17H,4-6,8-12H2,(H,20,22);(H,6,7)/t14-,16-,17-;/m0./s1.
What are the key properties of N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).