2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

C22H18ClFN2O2 — CID 152923116

IUPAC2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESCc1c(F)cncc1C(=O)Cc1ccc(-c2cc(OC3CC3)ccc2Cl)cn1
InChIInChI=1S/C22H18ClFN2O2/c1-13-19(11-25-12-21(13)24)22(27)8-15-3-2-14(10-26-15)18-9-17(6-7-20(18)23)28-16-4-5-16/h2-3,6-7,9-12,16H,4-5,8H2,1H3
InChIKeyUJMGKVRABIFSQX-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.21
Rot. Bonds6

About 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (PubChem CID 152923116) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
PubChem CID152923116
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESCc1c(F)cncc1C(=O)Cc1ccc(-c2cc(OC3CC3)ccc2Cl)cn1
InChIInChI=1S/C22H18ClFN2O2/c1-13-19(11-25-12-21(13)24)22(27)8-15-3-2-14(10-26-15)18-9-17(6-7-20(18)23)28-16-4-5-16/h2-3,6-7,9-12,16H,4-5,8H2,1H3
InChIKeyUJMGKVRABIFSQX-UHFFFAOYSA-N
XLogP5.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (CID 152923116) is 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is Cc1c(F)cncc1C(=O)Cc1ccc(-c2cc(OC3CC3)ccc2Cl)cn1.
What is the InChIKey of 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The InChIKey is UJMGKVRABIFSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-13-19(11-25-12-21(13)24)22(27)8-15-3-2-14(10-26-15)18-9-17(6-7-20(18)23)28-16-4-5-16/h2-3,6-7,9-12,16H,4-5,8H2,1H3.
What are the key properties of 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone has a molecular weight of 396.85 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 152923116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).