1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

C40H35BrF6N4O7 — CID 167576401

IUPAC1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-c2cnc3cc(Br)ccn23)cc(OC)c1C(=O)CCC(F)(F)F.COc1cc(-c2cnc3cc(C(C)=O)ccn23)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C21H19F3N2O4.C19H16BrF3N2O3/c1-12(27)13-5-7-26-15(11-25-19(26)10-13)14-8-17(29-2)20(18(9-14)30-3)16(28)4-6-21(22,23)24;1-27-15-7-11(13-10-24-17-9-12(20)4-6-25(13)17)8-16(28-2)18(15)14(26)3-5-19(21,22)23/h5,7-11H,4,6H2,1-3H3;4,6-10H,3,5H2,1-2H3
InChIKeyGPCBOONKBHVZQH-UHFFFAOYSA-N
MW877.63 g/mol
LogP10.05
Rot. Bonds13

About 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 167576401) has the molecular formula C40H35BrF6N4O7 and a molecular weight of 877.63 g/mol. Its IUPAC name is 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
PubChem CID167576401
Molecular FormulaC40H35BrF6N4O7
Molecular Weight877.63 g/mol
Exact Mass876.16
IUPAC Name1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-c2cnc3cc(Br)ccn23)cc(OC)c1C(=O)CCC(F)(F)F.COc1cc(-c2cnc3cc(C(C)=O)ccn23)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C21H19F3N2O4.C19H16BrF3N2O3/c1-12(27)13-5-7-26-15(11-25-19(26)10-13)14-8-17(29-2)20(18(9-14)30-3)16(28)4-6-21(22,23)24;1-27-15-7-11(13-10-24-17-9-12(20)4-6-25(13)17)8-16(28-2)18(15)14(26)3-5-19(21,22)23/h5,7-11H,4,6H2,1-3H3;4,6-10H,3,5H2,1-2H3
InChIKeyGPCBOONKBHVZQH-UHFFFAOYSA-N
XLogP10.05
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.63
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (CID 167576401) is 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-c2cnc3cc(Br)ccn23)cc(OC)c1C(=O)CCC(F)(F)F.COc1cc(-c2cnc3cc(C(C)=O)ccn23)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is GPCBOONKBHVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4.C19H16BrF3N2O3/c1-12(27)13-5-7-26-15(11-25-19(26)10-13)14-8-17(29-2)20(18(9-14)30-3)16(28)4-6-21(22,23)24;1-27-15-7-11(13-10-24-17-9-12(20)4-6-25(13)17)8-16(28-2)18(15)14(26)3-5-19(21,22)23/h5,7-11H,4,6H2,1-3H3;4,6-10H,3,5H2,1-2H3.
What are the key properties of 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 877.63 g/mol, XLogP of 10.05, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-acetylimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one;1-[4-(7-bromoimidazo[1,2-a]pyridin-3-yl)-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 167576401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).