(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;2,2,2-trifluoroacetic acid

C17H22F4N4O5 — CID 127023669

IUPAC(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;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,11-13H,2-7H2,1H3,(H,17,21);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyCOWPPNJJMKKJMW-GMSSCWEGSA-N
MW438.38 g/mol
LogP1.14
Rot. Bonds5

About (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;2,2,2-trifluoroacetic acid

(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;2,2,2-trifluoroacetic acid (PubChem CID 127023669) has the molecular formula C17H22F4N4O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is (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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(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;2,2,2-trifluoroacetic acid
PubChem CID127023669
Molecular FormulaC17H22F4N4O5
Molecular Weight438.38 g/mol
Exact Mass438.15
IUPAC Name(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;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,11-13H,2-7H2,1H3,(H,17,21);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyCOWPPNJJMKKJMW-GMSSCWEGSA-N
XLogP1.14
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;2,2,2-trifluoroacetic acid?
The IUPAC name of (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;2,2,2-trifluoroacetic acid (CID 127023669) is (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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (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;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (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;2,2,2-trifluoroacetic acid?
The InChIKey is COWPPNJJMKKJMW-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H21FN4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,11-13H,2-7H2,1H3,(H,17,21);(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (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;2,2,2-trifluoroacetic acid?
(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;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).