N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 155850888

IUPACN-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)NCC1CCC2(CN(Cc3ccco3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-21-8-2-5-17(21)18(23)20-10-15-6-7-19(25-12-15)13-22(14-19)11-16-4-3-9-24-16;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-14H2,1H3,(H,20,23);(H,6,7)
InChIKeyMDDOHKWWCAEJNN-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.66
Rot. Bonds5

About N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850888) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850888
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC NameN-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)NCC1CCC2(CN(Cc3ccco3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-21-8-2-5-17(21)18(23)20-10-15-6-7-19(25-12-15)13-22(14-19)11-16-4-3-9-24-16;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-14H2,1H3,(H,20,23);(H,6,7)
InChIKeyMDDOHKWWCAEJNN-UHFFFAOYSA-N
XLogP2.66
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 3237419
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(2-furanylmethyl)-2-pyridinecarboxamide
CID 3964693
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methylpyrrole-2-carboxamide
CID 24980922
2-(2-benzoyl-1H-pyrrol-1-yl)-N-(2-furylmethyl)acetamide
CID 3238997
N-[(2S)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 7287789
N-[(2R)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 7287791
Methyl 6-(furan-2-ylmethylcarbamoyl)pyridine-3-carboxylate
CID 31688248
N-[8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide
CID 118739616
1-[(3S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127023781
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyridine-2-carboxamide
CID 4802454
(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 8897481
N-{2-[(2-furylmethyl)(2-methoxyethyl)amino]ethyl}-2-methyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850888) is N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)NCC1CCC2(CN(Cc3ccco3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MDDOHKWWCAEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c1-21-8-2-5-17(21)18(23)20-10-15-6-7-19(25-12-15)13-22(14-19)11-16-4-3-9-24-16;3-2(4,5)1(6)7/h2-5,8-9,15H,6-7,10-14H2,1H3,(H,20,23);(H,6,7).
What are the key properties of N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).