1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one

C18H16F5N3O — CID 157130932

IUPAC1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C18H16F5N3O/c19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23/h2,4-6,8,12,14,24H,1,3,7,9H2/t12-,14+/m1/s1
InChIKeyQDTFSKUDYSKXQG-OCCSQVGLSA-N
MW385.34 g/mol
LogP3.50
Rot. Bonds5

About 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one (PubChem CID 157130932) has the molecular formula C18H16F5N3O and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
PubChem CID157130932
Molecular FormulaC18H16F5N3O
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C18H16F5N3O/c19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23/h2,4-6,8,12,14,24H,1,3,7,9H2/t12-,14+/m1/s1
InChIKeyQDTFSKUDYSKXQG-OCCSQVGLSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one (CID 157130932) is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one is O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?
The InChIKey is QDTFSKUDYSKXQG-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H16F5N3O/c19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23/h2,4-6,8,12,14,24H,1,3,7,9H2/t12-,14+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one has a molecular weight of 385.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 157130932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).