[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155832738

IUPAC[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CO[C@H]2CCN(c3ncccn3)C[C@H]2C1)N1CCCC1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-7-1-2-8-20)14-10-13-11-21(9-4-15(13)23-12-14)17-18-5-3-6-19-17;3-2(4,5)1(6)7/h3,5-6,13-15H,1-2,4,7-12H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyRPWIZUPZOHXXIA-QRWISWEOSA-N
MW430.43 g/mol
LogP1.96
Rot. Bonds2

About [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832738) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832738
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CO[C@H]2CCN(c3ncccn3)C[C@H]2C1)N1CCCC1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-7-1-2-8-20)14-10-13-11-21(9-4-15(13)23-12-14)17-18-5-3-6-19-17;3-2(4,5)1(6)7/h3,5-6,13-15H,1-2,4,7-12H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyRPWIZUPZOHXXIA-QRWISWEOSA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366406
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021733
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022047
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127022227
(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;2,2,2-trifluoroacetic acid
CID 127022396
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 124786601
[(3S,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787922
(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824089
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832738) is [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CO[C@H]2CCN(c3ncccn3)C[C@H]2C1)N1CCCC1.
What is the InChIKey of [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RPWIZUPZOHXXIA-QRWISWEOSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-7-1-2-8-20)14-10-13-11-21(9-4-15(13)23-12-14)17-18-5-3-6-19-17;3-2(4,5)1(6)7/h3,5-6,13-15H,1-2,4,7-12H2;(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).