2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide

C22H31FN4O4 — CID 155979326

IUPAC2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2Cc1ccncc1F
InChIInChI=1S/C22H31FN4O4/c1-30-7-6-25-20(28)9-19-22-15(8-21(29)26-16-2-3-16)12-27(18(22)13-31-19)11-14-4-5-24-10-17(14)23/h4-5,10,15-16,18-19,22H,2-3,6-9,11-13H2,1H3,(H,25,28)(H,26,29)/t15-,18-,19+,22-/m1/s1
InChIKeyDLVMNDPEZQTSLC-HCBXPFHNSA-N
MW434.51 g/mol
LogP0.86
Rot. Bonds10

About 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide

2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide (PubChem CID 155979326) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
PubChem CID155979326
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2Cc1ccncc1F
InChIInChI=1S/C22H31FN4O4/c1-30-7-6-25-20(28)9-19-22-15(8-21(29)26-16-2-3-16)12-27(18(22)13-31-19)11-14-4-5-24-10-17(14)23/h4-5,10,15-16,18-19,22H,2-3,6-9,11-13H2,1H3,(H,25,28)(H,26,29)/t15-,18-,19+,22-/m1/s1
InChIKeyDLVMNDPEZQTSLC-HCBXPFHNSA-N
XLogP0.86
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide with MolForge

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Related Compounds

2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
CID 155979279
2-[(3S,3aR,4S,6aS)-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
CID 155979280
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 171686109
N-[4-(cyclopropylamino)-4-oxobutyl]-3-fluoropyridine-4-carboxamide
CID 115646353
3-fluoro-N-(4-hydroxycyclohexyl)pyridine-4-carboxamide
CID 64950701
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-(2-methoxyethyl)acetamide
CID 97474335
N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 110697049
ethane;N-[(3-fluoro-4-pyridinyl)methyl]acetamide
CID 171522941
2-(cyclopropylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 47127449
N-[(3-fluoro-4-pyridinyl)methyl]-2-methylpropanamide
CID 171523645
N-(3-methoxypropyl)-2-[(3-methyl-4-pyridinyl)methylamino]acetamide
CID 114699568
N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-2-(2-methoxyethylamino)acetamide
CID 79270069

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide (CID 155979326) is 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide is COCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2Cc1ccncc1F.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The InChIKey is DLVMNDPEZQTSLC-HCBXPFHNSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-30-7-6-25-20(28)9-19-22-15(8-21(29)26-16-2-3-16)12-27(18(22)13-31-19)11-14-4-5-24-10-17(14)23/h4-5,10,15-16,18-19,22H,2-3,6-9,11-13H2,1H3,(H,25,28)(H,26,29)/t15-,18-,19+,22-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide has a molecular weight of 434.51 g/mol, XLogP of 0.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 155979326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).