1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one

C18H14F3N3O3 — CID 170672225

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cnc(-c2ccccc2C(F)(F)F)cn1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)13-4-2-1-3-12(13)14-8-22-11(7-23-14)5-6-17(27)24-9-15(25)16(26)10-24/h1-4,7-8,15-16,25-26H,9-10H2/t15-,16+
InChIKeyVHXLANMYLWMHPR-IYBDPMFKSA-N
MW377.32 g/mol
LogP1.08
Rot. Bonds1

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one (PubChem CID 170672225) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one
PubChem CID170672225
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cnc(-c2ccccc2C(F)(F)F)cn1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)13-4-2-1-3-12(13)14-8-22-11(7-23-14)5-6-17(27)24-9-15(25)16(26)10-24/h1-4,7-8,15-16,25-26H,9-10H2/t15-,16+
InChIKeyVHXLANMYLWMHPR-IYBDPMFKSA-N
XLogP1.08
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one (CID 170672225) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one is O=C(C#Cc1cnc(-c2ccccc2C(F)(F)F)cn1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one?
The InChIKey is VHXLANMYLWMHPR-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-18(20,21)13-4-2-1-3-12(13)14-8-22-11(7-23-14)5-6-17(27)24-9-15(25)16(26)10-24/h1-4,7-8,15-16,25-26H,9-10H2/t15-,16+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one has a molecular weight of 377.32 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 170672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).