2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 155846413

IUPAC2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)NCC3CC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-4-14(19-11-20-16)21-7-13-8-24-10-17(13,9-21)5-15(22)18-6-12-2-3-12;3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3,(H,18,22);(H,6,7)/t13-,17+;/m1./s1
InChIKeyXTMPPRRMYGFNIS-YNDBEVAQSA-N
MW446.43 g/mol
LogP1.49
Rot. Bonds6

About 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155846413) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155846413
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)NCC3CC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-4-14(19-11-20-16)21-7-13-8-24-10-17(13,9-21)5-15(22)18-6-12-2-3-12;3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3,(H,18,22);(H,6,7)/t13-,17+;/m1./s1
InChIKeyXTMPPRRMYGFNIS-YNDBEVAQSA-N
XLogP1.49
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422369
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022911
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 97484761
(3aS,6aS)-N-(3,3-difluorocyclobutyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 125182420
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155831392
2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155832364
(3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834611
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838305
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838314
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155839224

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155846413) is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)NCC3CC3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XTMPPRRMYGFNIS-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-4-14(19-11-20-16)21-7-13-8-24-10-17(13,9-21)5-15(22)18-6-12-2-3-12;3-2(4,5)1(6)7/h4,11-13H,2-3,5-10H2,1H3,(H,18,22);(H,6,7)/t13-,17+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).