2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

C18H18ClF3N6 — CID 166634449

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ncccc21
InChIInChI=1S/C18H18ClF3N6/c1-26-14-3-2-4-23-16(14)25-15(26)11-27-5-7-28(8-6-27)17-13(19)9-12(10-24-17)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyWMOSANHURQDXDL-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.36
Rot. Bonds3

About 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 166634449) has the molecular formula C18H18ClF3N6 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID166634449
Molecular FormulaC18H18ClF3N6
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ncccc21
InChIInChI=1S/C18H18ClF3N6/c1-26-14-3-2-4-23-16(14)25-15(26)11-27-5-7-28(8-6-27)17-13(19)9-12(10-24-17)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyWMOSANHURQDXDL-UHFFFAOYSA-N
XLogP3.36
TPSA50.08 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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 166634449) is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ncccc21.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is WMOSANHURQDXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6/c1-26-14-3-2-4-23-16(14)25-15(26)11-27-5-7-28(8-6-27)17-13(19)9-12(10-24-17)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 410.83 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 166634449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).