2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine

C21H22ClF3N4O4S — CID 135335056

IUPAC2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl
InChIInChI=1S/C21H22ClF3N4O4S/c1-32-18-12-19(33-2)16(22)11-15(18)17-13-28-7-4-14(10-20(28)26-17)27-5-3-6-29(9-8-27)34(30,31)21(23,24)25/h4,7,10-13H,3,5-6,8-9H2,1-2H3
InChIKeyZZUHKMFCBJEZMA-UHFFFAOYSA-N
MW518.95 g/mol
LogP4.03
Rot. Bonds5

About 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine

2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine (PubChem CID 135335056) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine
PubChem CID135335056
Molecular FormulaC21H22ClF3N4O4S
Molecular Weight518.95 g/mol
Exact Mass518.10
IUPAC Name2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl
InChIInChI=1S/C21H22ClF3N4O4S/c1-32-18-12-19(33-2)16(22)11-15(18)17-13-28-7-4-14(10-20(28)26-17)27-5-3-6-29(9-8-27)34(30,31)21(23,24)25/h4,7,10-13H,3,5-6,8-9H2,1-2H3
InChIKeyZZUHKMFCBJEZMA-UHFFFAOYSA-N
XLogP4.03
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-propan-2-ylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 135334872
2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 135335286
2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine
CID 135335495
2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperazin-1-yl]imidazo[1,2-a]pyridine
CID 135281275
2-(5-chloro-2,4-dimethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 135281250
1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine
CID 135335326
2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]imidazo[1,2-a]pyridine
CID 135335453
tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate
CID 140914828
ethyl 1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-4-carboxylate
CID 135281370
[4-chloro-2-[7-[4-(cyclopentylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914663
4-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
CID 135335522
[4-chloro-2-[7-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914446

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine (CID 135335056) is 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine is COc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine?
The InChIKey is ZZUHKMFCBJEZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c1-32-18-12-19(33-2)16(22)11-15(18)17-13-28-7-4-14(10-20(28)26-17)27-5-3-6-29(9-8-27)34(30,31)21(23,24)25/h4,7,10-13H,3,5-6,8-9H2,1-2H3.
What are the key properties of 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine?
2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine has a molecular weight of 518.95 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyphenyl)-7-[4-(trifluoromethylsulfonyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 135335056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).