[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

C17H23FN4O2 — CID 124786601

IUPAC[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCC1
InChIInChI=1S/C17H23FN4O2/c18-14-8-19-17(20-9-14)22-6-3-15-12(10-22)7-13(11-24-15)16(23)21-4-1-2-5-21/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1
InChIKeyCFPGEIOBELYBEH-KCQAQPDRSA-N
MW334.40 g/mol
LogP1.47
Rot. Bonds2

About [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone

[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124786601) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID124786601
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCC1
InChIInChI=1S/C17H23FN4O2/c18-14-8-19-17(20-9-14)22-6-3-15-12(10-22)7-13(11-24-15)16(23)21-4-1-2-5-21/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1
InChIKeyCFPGEIOBELYBEH-KCQAQPDRSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

9-(5-Fluoro-2-pyrimidinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72851568
[(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
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366406
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366417
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022047
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022227
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
9-(5-fluoropyrimidin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114636
[(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(oxazinan-2-yl)methanone
CID 97366445
(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367026
[(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97367107
(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367133

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone (CID 124786601) is [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1CO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1)N1CCCC1.
What is the InChIKey of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CFPGEIOBELYBEH-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-14-8-19-17(20-9-14)22-6-3-15-12(10-22)7-13(11-24-15)16(23)21-4-1-2-5-21/h8-9,12-13,15H,1-7,10-11H2/t12-,13-,15+/m0/s1.
What are the key properties of [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124786601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).