butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone

C28H36ClFN4O2S — CID 169167624

IUPACbutan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
SMILESC=CSc1cccc(F)c1C(C)CC.CCC(C)=O.O=C(C1=CCCN=C1Cl)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H13ClN4O.C12H15FS.C4H8O/c13-11-8(2-1-4-14-11)12(18)17-5-3-9-10(6-17)16-7-15-9;1-4-9(3)12-10(13)7-6-8-11(12)14-5-2;1-3-4(2)5/h2,7H,1,3-6H2,(H,15,16);5-9H,2,4H2,1,3H3;3H2,1-2H3
InChIKeyFJXNYFNETHLOCX-UHFFFAOYSA-N
MW547.14 g/mol
LogP6.82
Rot. Bonds6

About butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone

butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone (PubChem CID 169167624) has the molecular formula C28H36ClFN4O2S and a molecular weight of 547.14 g/mol. Its IUPAC name is butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Namebutan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
PubChem CID169167624
Molecular FormulaC28H36ClFN4O2S
Molecular Weight547.14 g/mol
Exact Mass546.22
IUPAC Namebutan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
SMILESC=CSc1cccc(F)c1C(C)CC.CCC(C)=O.O=C(C1=CCCN=C1Cl)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H13ClN4O.C12H15FS.C4H8O/c13-11-8(2-1-4-14-11)12(18)17-5-3-9-10(6-17)16-7-15-9;1-4-9(3)12-10(13)7-6-8-11(12)14-5-2;1-3-4(2)5/h2,7H,1,3-6H2,(H,15,16);5-9H,2,4H2,1,3H3;3H2,1-2H3
InChIKeyFJXNYFNETHLOCX-UHFFFAOYSA-N
XLogP6.82
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone (CID 169167624) is butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone is C=CSc1cccc(F)c1C(C)CC.CCC(C)=O.O=C(C1=CCCN=C1Cl)N1CCc2nc[nH]c2C1.
What is the InChIKey of butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is FJXNYFNETHLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O.C12H15FS.C4H8O/c13-11-8(2-1-4-14-11)12(18)17-5-3-9-10(6-17)16-7-15-9;1-4-9(3)12-10(13)7-6-8-11(12)14-5-2;1-3-4(2)5/h2,7H,1,3-6H2,(H,15,16);5-9H,2,4H2,1,3H3;3H2,1-2H3.
What are the key properties of butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 547.14 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-butan-2-yl-1-ethenylsulfanyl-3-fluorobenzene;(6-chloro-2,3-dihydropyridin-5-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 169167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).