2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

C20H24F3N3O6 — CID 155869338

IUPAC2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1CO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12)Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-14-4-11(5-14)18(24)21-8-15-12(10-25-16(15)9-21)6-17(23)20-13-2-1-3-19-7-13;3-2(4,5)1(6)7/h1-3,7,11-12,14-16,22H,4-6,8-10H2,(H,20,23);(H,6,7)/t11?,12-,14?,15+,16+;/m0./s1
InChIKeyZKWVYZWZGIOMIY-DHEMUOGYSA-N
MW459.42 g/mol
LogP1.29
Rot. Bonds4

About 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155869338) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155869338
Molecular FormulaC20H24F3N3O6
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1CO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12)Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-14-4-11(5-14)18(24)21-8-15-12(10-25-16(15)9-21)6-17(23)20-13-2-1-3-19-7-13;3-2(4,5)1(6)7/h1-3,7,11-12,14-16,22H,4-6,8-10H2,(H,20,23);(H,6,7)/t11?,12-,14?,15+,16+;/m0./s1
InChIKeyZKWVYZWZGIOMIY-DHEMUOGYSA-N
XLogP1.29
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 131683370
2-[(3R,3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97483892
2-[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97477952
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97482678
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97483084
N-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155859357
2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155842866
N-[[(3R,3aS,6aS)-5-(2-ethoxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155863921
2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155846227
2-[(1S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155825937
(3R,3aR,6aR)-3-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171693321
N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155865580

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (CID 155869338) is 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is O=C(C[C@H]1CO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12)Nc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZKWVYZWZGIOMIY-DHEMUOGYSA-N. The full InChI is InChI=1S/C18H23N3O4.C2HF3O2/c22-14-4-11(5-14)18(24)21-8-15-12(10-25-16(15)9-21)6-17(23)20-13-2-1-3-19-7-13;3-2(4,5)1(6)7/h1-3,7,11-12,14-16,22H,4-6,8-10H2,(H,20,23);(H,6,7)/t11?,12-,14?,15+,16+;/m0./s1.
What are the key properties of 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).