[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H19F3N4O4 — CID 155846189

IUPAC[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O2.C2HF3O2/c1-18-10-11(9-17-18)8-13-14(20)5-7-19(13)15(21)12-4-2-3-6-16-12;3-2(4,5)1(6)7/h2-4,6,9-10,13-14,20H,5,7-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyFWAZFXVNRCOEDB-LMRHVHIWSA-N
MW400.36 g/mol
LogP1.27
Rot. Bonds3

About [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155846189) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155846189
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O2.C2HF3O2/c1-18-10-11(9-17-18)8-13-14(20)5-7-19(13)15(21)12-4-2-3-6-16-12;3-2(4,5)1(6)7/h2-4,6,9-10,13-14,20H,5,7-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyFWAZFXVNRCOEDB-LMRHVHIWSA-N
XLogP1.27
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155846189) is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccccn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FWAZFXVNRCOEDB-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H18N4O2.C2HF3O2/c1-18-10-11(9-17-18)8-13-14(20)5-7-19(13)15(21)12-4-2-3-6-16-12;3-2(4,5)1(6)7/h2-4,6,9-10,13-14,20H,5,7-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 400.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).