[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 155827361

IUPAC[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15;3-2(4,5)1(6)7/h3,5,11-14H,1-2,4,6-10H2;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyYFWTYOYANCZKPS-SOIKFHLCSA-N
MW416.40 g/mol
LogP1.72
Rot. Bonds2

About [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827361) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827361
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15;3-2(4,5)1(6)7/h3,5,11-14H,1-2,4,6-10H2;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyYFWTYOYANCZKPS-SOIKFHLCSA-N
XLogP1.72
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366665
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366895
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388455
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388459
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
[(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;2,2,2-trifluoroacetic acid
CID 127023442
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822
[(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124788148
[(2S)-oxolan-2-yl]-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823506

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827361) is [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1)N1CCCC1.
What is the InChIKey of [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YFWTYOYANCZKPS-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-16(19-6-1-2-7-19)13-9-12-4-8-20(10-14(12)22-13)15-3-5-17-11-18-15;3-2(4,5)1(6)7/h3,5,11-14H,1-2,4,6-10H2;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).