azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone

C18H19F2N3O — CID 109218613

IUPACazepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone
SMILESO=C(c1cc(Nc2ccc(F)cc2F)ccn1)N1CCCCCC1
InChIInChI=1S/C18H19F2N3O/c19-13-5-6-16(15(20)11-13)22-14-7-8-21-17(12-14)18(24)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10H2,(H,21,22)
InChIKeyHBENHKIIIPQFPL-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.12
Rot. Bonds3

About azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone

azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone (PubChem CID 109218613) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone
PubChem CID109218613
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameazepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone
SMILESO=C(c1cc(Nc2ccc(F)cc2F)ccn1)N1CCCCCC1
InChIInChI=1S/C18H19F2N3O/c19-13-5-6-16(15(20)11-13)22-14-7-8-21-17(12-14)18(24)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10H2,(H,21,22)
InChIKeyHBENHKIIIPQFPL-UHFFFAOYSA-N
XLogP4.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[4-(3-fluoroanilino)-2-pyridinyl]methanone
CID 109218603
[4-(3-fluoroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203769
[4-(2-chloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203723
[6-(2,4-difluoroanilino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109112053
[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203773
[4-(2-ethoxyanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204483
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
piperidin-1-yl-[4-(quinolin-8-ylamino)-2-pyridinyl]methanone
CID 109204521
1-[4-[4-(4-fluoroanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209084
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
CID 109218598
[4-(2-ethoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203739
[4-(2,4-difluoroanilino)-2-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109222586

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone (CID 109218613) is azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone is O=C(c1cc(Nc2ccc(F)cc2F)ccn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone?
The InChIKey is HBENHKIIIPQFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O/c19-13-5-6-16(15(20)11-13)22-14-7-8-21-17(12-14)18(24)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10H2,(H,21,22).
What are the key properties of azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone?
azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone has a molecular weight of 331.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone is sourced from PubChem (CID 109218613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).