[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 155854344

IUPAC[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-21-13(3-6-20-21)15(23)22-8-12-11(10-24-14(12)9-22)7-19-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2-6,11-12,14H,7-10H2,1H3,(H,17,18,19);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyYKKGPJMAOYBGNB-UHQOWUJDSA-N
MW442.40 g/mol
LogP1.04
Rot. Bonds4

About [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155854344) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155854344
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-21-13(3-6-20-21)15(23)22-8-12-11(10-24-14(12)9-22)7-19-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2-6,11-12,14H,7-10H2,1H3,(H,17,18,19);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyYKKGPJMAOYBGNB-UHQOWUJDSA-N
XLogP1.04
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155854344) is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YKKGPJMAOYBGNB-UHQOWUJDSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c1-21-13(3-6-20-21)15(23)22-8-12-11(10-24-14(12)9-22)7-19-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2-6,11-12,14H,7-10H2,1H3,(H,17,18,19);(H,6,7)/t11-,12+,14+;/m0./s1.
What are the key properties of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).