6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine

C18H18ClF3N6 — CID 133344890

IUPAC6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccnc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)n1
InChIInChI=1S/C18H18ClF3N6/c19-13-2-3-16-24-14(12-28(16)10-13)11-26-6-1-7-27(9-8-26)17-23-5-4-15(25-17)18(20,21)22/h2-5,10,12H,1,6-9,11H2
InChIKeyXEFQPWRNLZCNNI-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.51
Rot. Bonds3

About 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine

6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine (PubChem CID 133344890) has the molecular formula C18H18ClF3N6 and a molecular weight of 410.83 g/mol. Its IUPAC name is 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
PubChem CID133344890
Molecular FormulaC18H18ClF3N6
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC Name6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccnc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)n1
InChIInChI=1S/C18H18ClF3N6/c19-13-2-3-16-24-14(12-28(16)10-13)11-26-6-1-7-27(9-8-26)17-23-5-4-15(25-17)18(20,21)22/h2-5,10,12H,1,6-9,11H2
InChIKeyXEFQPWRNLZCNNI-UHFFFAOYSA-N
XLogP3.51
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 55544599
6-chloro-2-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 87015597
2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanol
CID 63310199
6-chloro-2-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133485271
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-5-methylpyrimidine-2-carbonitrile
CID 166278638
6-chloro-2-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133468945
2-chloro-1-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 166403975
2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]acetic acid
CID 43521849
3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 171333962
4-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 84593023
[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 95774661
1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 72881421

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine (CID 133344890) is 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine is FC(F)(F)c1ccnc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)n1.
What is the InChIKey of 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine?
The InChIKey is XEFQPWRNLZCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6/c19-13-2-3-16-24-14(12-28(16)10-13)11-26-6-1-7-27(9-8-26)17-23-5-4-15(25-17)18(20,21)22/h2-5,10,12H,1,6-9,11H2.
What are the key properties of 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine?
6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine has a molecular weight of 410.83 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 133344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).