(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C15H21FN4O3 — CID 134690160

IUPAC(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C15H21FN4O3/c1-22-7-5-17-14(21)13-3-2-11-12(23-13)4-6-20(11)15-18-8-10(16)9-19-15/h8-9,11-13H,2-7H2,1H3,(H,17,21)/t11-,12+,13+/m0/s1
InChIKeyYATMOHXARKXSEP-YNEHKIRRSA-N
MW324.36 g/mol
LogP0.50
Rot. Bonds5

About (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 134690160) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID134690160
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C15H21FN4O3/c1-22-7-5-17-14(21)13-3-2-11-12(23-13)4-6-20(11)15-18-8-10(16)9-19-15/h8-9,11-13H,2-7H2,1H3,(H,17,21)/t11-,12+,13+/m0/s1
InChIKeyYATMOHXARKXSEP-YNEHKIRRSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364953
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97408219
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461421
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461427
[(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97461445
(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461708
(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461723
(3aR,5R,7aR)-N-cyclopentyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461728
[(3aR,5R,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97461764
(3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 98777612
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461695

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 134690160) is (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is COCCNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2c2ncc(F)cn2)O1.
What is the InChIKey of (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YATMOHXARKXSEP-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-22-7-5-17-14(21)13-3-2-11-12(23-13)4-6-20(11)15-18-8-10(16)9-19-15/h8-9,11-13H,2-7H2,1H3,(H,17,21)/t11-,12+,13+/m0/s1.
What are the key properties of (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 134690160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).