(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C16H17FN6O2 — CID 124782722

IUPAC(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C16H17FN6O2/c17-11-3-20-16(21-4-11)23-6-10-8-25-9-13(12(10)7-23)15(24)22-14-5-18-1-2-19-14/h1-5,10,12-13H,6-9H2,(H,19,22,24)/t10-,12-,13+/m0/s1
InChIKeyURGVGHYRMVSBGB-WCFLWFBJSA-N
MW344.35 g/mol
LogP0.74
Rot. Bonds3

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

(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 124782722) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID124782722
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C16H17FN6O2/c17-11-3-20-16(21-4-11)23-6-10-8-25-9-13(12(10)7-23)15(24)22-14-5-18-1-2-19-14/h1-5,10,12-13H,6-9H2,(H,19,22,24)/t10-,12-,13+/m0/s1
InChIKeyURGVGHYRMVSBGB-WCFLWFBJSA-N
XLogP0.74
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide 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
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388414
(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97949832
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 97949847
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950059
[(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
[(3aR,7R,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 97364683
[(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 97949845
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 124786552
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 124787085
[(3aS,7S,7aS)-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 125226893
2,2-difluoro-N-imidazo[1,2-a]pyrimidin-2-yl-1-(oxan-4-yl)cyclopropane-1-carboxamide
CID 166304538

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 124782722) is (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is O=C(Nc1cnccn1)[C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21.
What is the InChIKey of (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is URGVGHYRMVSBGB-WCFLWFBJSA-N. The full InChI is InChI=1S/C16H17FN6O2/c17-11-3-20-16(21-4-11)23-6-10-8-25-9-13(12(10)7-23)15(24)22-14-5-18-1-2-19-14/h1-5,10,12-13H,6-9H2,(H,19,22,24)/t10-,12-,13+/m0/s1.
What are the key properties of (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 124782722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).