[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone

C17H23FN4O2 — CID 97362648

IUPAC[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C([C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21)N1CCC(F)CC1
InChIInChI=1S/C17H23FN4O2/c18-13-2-6-21(7-3-13)16(23)15-11-24-10-12-8-22(9-14(12)15)17-19-4-1-5-20-17/h1,4-5,12-15H,2-3,6-11H2/t12-,14-,15-/m1/s1
InChIKeyXURDFWGQDPQFQI-BPLDGKMQSA-N
MW334.40 g/mol
LogP1.14
Rot. Bonds2

About [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone

[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 97362648) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID97362648
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C([C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21)N1CCC(F)CC1
InChIInChI=1S/C17H23FN4O2/c18-13-2-6-21(7-3-13)16(23)15-11-24-10-12-8-22(9-14(12)15)17-19-4-1-5-20-17/h1,4-5,12-15H,2-3,6-11H2/t12-,14-,15-/m1/s1
InChIKeyXURDFWGQDPQFQI-BPLDGKMQSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone with MolForge

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Related Compounds

(3aS,7S,7aS)-N-pyrazin-2-yl-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124781757
[(3aR,7S,7aR)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone
CID 97362646
[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 97377128
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845608
[(3aR,7R,7aR)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 171694521
morpholin-4-yl-(5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-3-yl)methanone
CID 134075987
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97362611
[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(oxazinan-2-yl)methanone
CID 97483859
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)morpholin-3-one
CID 110696756
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone (CID 97362648) is [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone is O=C([C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21)N1CCC(F)CC1.
What is the InChIKey of [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is XURDFWGQDPQFQI-BPLDGKMQSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-13-2-6-21(7-3-13)16(23)15-11-24-10-12-8-22(9-14(12)15)17-19-4-1-5-20-17/h1,4-5,12-15H,2-3,6-11H2/t12-,14-,15-/m1/s1.
What are the key properties of [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone?
[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 334.40 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 97362648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).