(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

C17H19F5N4O4 — CID 155845655

IUPAC(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18F2N4O2.C2HF3O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13;3-2(4,5)1(6)7/h1-3,10-11H,4-9H2,(H,20,22);(H,6,7)/t10-,14-;/m1./s1
InChIKeyOLHBTRHENZPTGE-BWTUWSSMSA-N
MW438.35 g/mol
LogP1.48
Rot. Bonds3

About (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845655) has the molecular formula C17H19F5N4O4 and a molecular weight of 438.35 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155845655
Molecular FormulaC17H19F5N4O4
Molecular Weight438.35 g/mol
Exact Mass438.13
IUPAC Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18F2N4O2.C2HF3O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13;3-2(4,5)1(6)7/h1-3,10-11H,4-9H2,(H,20,22);(H,6,7)/t10-,14-;/m1./s1
InChIKeyOLHBTRHENZPTGE-BWTUWSSMSA-N
XLogP1.48
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid
CID 127022911
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023427
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023433
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422368
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430
(3aR,6aR)-N-propan-2-yl-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155824521
Oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155831826
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155843495
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155848932
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155854152
2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid
CID 167906597
(3aR,6aR)-N-propan-2-yl-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422246

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 155845655) is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OLHBTRHENZPTGE-BWTUWSSMSA-N. The full InChI is InChI=1S/C15H18F2N4O2.C2HF3O2/c16-15(17)4-11(5-15)20-12(22)14-8-21(6-10(14)7-23-9-14)13-18-2-1-3-19-13;3-2(4,5)1(6)7/h1-3,10-11H,4-9H2,(H,20,22);(H,6,7)/t10-,14-;/m1./s1.
What are the key properties of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).