[(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;2,2,2-trifluoroacetic acid

C20H26F4N4O4 — CID 127023104

IUPAC[(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;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ncc(F)cn3)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN4O2.C2HF3O2/c1-12-4-7-22(8-5-12)17(24)16-3-2-14-15(25-16)6-9-23(14)18-20-10-13(19)11-21-18;3-2(4,5)1(6)7/h10-12,14-16H,2-9H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyKYZYMYDSVFAGBK-IFKKJYDISA-N
MW462.44 g/mol
LogP2.63
Rot. Bonds2

About [(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;2,2,2-trifluoroacetic acid

[(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;2,2,2-trifluoroacetic acid (PubChem CID 127023104) has the molecular formula C20H26F4N4O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is [(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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(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;2,2,2-trifluoroacetic acid
PubChem CID127023104
Molecular FormulaC20H26F4N4O4
Molecular Weight462.44 g/mol
Exact Mass462.19
IUPAC Name[(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;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ncc(F)cn3)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN4O2.C2HF3O2/c1-12-4-7-22(8-5-12)17(24)16-3-2-14-15(25-16)6-9-23(14)18-20-10-13(19)11-21-18;3-2(4,5)1(6)7/h10-12,14-16H,2-9H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyKYZYMYDSVFAGBK-IFKKJYDISA-N
XLogP2.63
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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;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)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(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;2,2,2-trifluoroacetic acid (CID 127023104) is [(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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(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;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(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;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3c3ncc(F)cn3)O2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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;2,2,2-trifluoroacetic acid?
The InChIKey is KYZYMYDSVFAGBK-IFKKJYDISA-N. The full InChI is InChI=1S/C18H25FN4O2.C2HF3O2/c1-12-4-7-22(8-5-12)17(24)16-3-2-14-15(25-16)6-9-23(14)18-20-10-13(19)11-21-18;3-2(4,5)1(6)7/h10-12,14-16H,2-9H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of [(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;2,2,2-trifluoroacetic acid?
[(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;2,2,2-trifluoroacetic acid has a molecular weight of 462.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).