1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one

C23H16F2N4O — CID 58447830

IUPAC1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ccc(-c2ccnc(F)c2)c(F)c1)Cc1ccc(-c2cccnn2)cn1
InChIInChI=1S/C23H16F2N4O/c24-21-11-15(3-6-20(21)16-7-9-26-23(25)12-16)10-19(30)13-18-5-4-17(14-27-18)22-2-1-8-28-29-22/h1-9,11-12,14H,10,13H2
InChIKeyWQHOTUVOINTURZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.23
Rot. Bonds6

About 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one

1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one (PubChem CID 58447830) has the molecular formula C23H16F2N4O and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one
PubChem CID58447830
Molecular FormulaC23H16F2N4O
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ccc(-c2ccnc(F)c2)c(F)c1)Cc1ccc(-c2cccnn2)cn1
InChIInChI=1S/C23H16F2N4O/c24-21-11-15(3-6-20(21)16-7-9-26-23(25)12-16)10-19(30)13-18-5-4-17(14-27-18)22-2-1-8-28-29-22/h1-9,11-12,14H,10,13H2
InChIKeyWQHOTUVOINTURZ-UHFFFAOYSA-N
XLogP4.23
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one (CID 58447830) is 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one is O=C(Cc1ccc(-c2ccnc(F)c2)c(F)c1)Cc1ccc(-c2cccnn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one?
The InChIKey is WQHOTUVOINTURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O/c24-21-11-15(3-6-20(21)16-7-9-26-23(25)12-16)10-19(30)13-18-5-4-17(14-27-18)22-2-1-8-28-29-22/h1-9,11-12,14H,10,13H2.
What are the key properties of 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one?
1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one has a molecular weight of 402.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 58447830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).