2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide

C14H19FN4O2 — CID 97364757

IUPAC2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H19FN4O2/c1-16-13(20)2-9-7-21-8-10-5-19(6-12(9)10)14-17-3-11(15)4-18-14/h3-4,9-10,12H,2,5-8H2,1H3,(H,16,20)/t9-,10-,12+/m1/s1
InChIKeySLHWJPBOYLXVMV-FOGDFJRCSA-N
MW294.33 g/mol
LogP0.45
Rot. Bonds3

About 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide

2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide (PubChem CID 97364757) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide
PubChem CID97364757
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H19FN4O2/c1-16-13(20)2-9-7-21-8-10-5-19(6-12(9)10)14-17-3-11(15)4-18-14/h3-4,9-10,12H,2,5-8H2,1H3,(H,16,20)/t9-,10-,12+/m1/s1
InChIKeySLHWJPBOYLXVMV-FOGDFJRCSA-N
XLogP0.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide with MolForge

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Related Compounds

[(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
(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
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97416000
3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
CID 97477281
(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 125233531
(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 134689425
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97364707
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364980
(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
(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367178
(3aR,7aR)-N-cyclopropyl-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387281
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387312

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide (CID 97364757) is 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide is CNC(=O)C[C@@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide?
The InChIKey is SLHWJPBOYLXVMV-FOGDFJRCSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-16-13(20)2-9-7-21-8-10-5-19(6-12(9)10)14-17-3-11(15)4-18-14/h3-4,9-10,12H,2,5-8H2,1H3,(H,16,20)/t9-,10-,12+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide?
2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide has a molecular weight of 294.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide is sourced from PubChem (CID 97364757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).