(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

C15H21FN4O3 — CID 97364995

IUPAC(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H21FN4O3/c1-22-5-3-17-14(21)12-8-20(9-13-11(12)2-4-23-13)15-18-6-10(16)7-19-15/h6-7,11-13H,2-5,8-9H2,1H3,(H,17,21)/t11-,12-,13+/m0/s1
InChIKeyWYIGRBOVHOZZNG-RWMBFGLXSA-N
MW324.36 g/mol
LogP0.22
Rot. Bonds5

About (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (PubChem CID 97364995) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
PubChem CID97364995
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H21FN4O3/c1-22-5-3-17-14(21)12-8-20(9-13-11(12)2-4-23-13)15-18-6-10(16)7-19-15/h6-7,11-13H,2-5,8-9H2,1H3,(H,17,21)/t11-,12-,13+/m0/s1
InChIKeyWYIGRBOVHOZZNG-RWMBFGLXSA-N
XLogP0.22
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide with MolForge

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364622
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366665
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366895
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 97366925
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388455
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388459
(3aR,7R,7aR)-N-cyclopropyl-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950055
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
[2-(5-Fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739029
9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97209012

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (CID 97364995) is (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is COCCNC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The InChIKey is WYIGRBOVHOZZNG-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-22-5-3-17-14(21)12-8-20(9-13-11(12)2-4-23-13)15-18-6-10(16)7-19-15/h6-7,11-13H,2-5,8-9H2,1H3,(H,17,21)/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 97364995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).