6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine

C28H30BrF3N8 — CID 25151219

IUPAC6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESFC(F)(F)c1ccc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)cn1
InChIInChI=1S/C28H30BrF3N8/c29-22-16-35-27-24(36-26(37-27)21-4-1-19(2-5-21)17-38-9-7-33-8-10-38)25(22)40-13-11-39(12-14-40)18-20-3-6-23(34-15-20)28(30,31)32/h1-6,15-16,33H,7-14,17-18H2,(H,35,36,37)
InChIKeyKZFFEZUAIGWQMV-UHFFFAOYSA-N
MW615.50 g/mol
LogP4.53
Rot. Bonds6

About 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine

6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 25151219) has the molecular formula C28H30BrF3N8 and a molecular weight of 615.50 g/mol. Its IUPAC name is 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID25151219
Molecular FormulaC28H30BrF3N8
Molecular Weight615.50 g/mol
Exact Mass614.17
IUPAC Name6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESFC(F)(F)c1ccc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)cn1
InChIInChI=1S/C28H30BrF3N8/c29-22-16-35-27-24(36-26(37-27)21-4-1-19(2-5-21)17-38-9-7-33-8-10-38)25(22)40-13-11-39(12-14-40)18-20-3-6-23(34-15-20)28(30,31)32/h1-6,15-16,33H,7-14,17-18H2,(H,35,36,37)
InChIKeyKZFFEZUAIGWQMV-UHFFFAOYSA-N
XLogP4.53
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine with MolForge

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Related Compounds

PF-4708671
CID 51371303
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
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N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450
Pyrido[4,3-d]pyrimidine deriv. 3z
CID 5328320
4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328367
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-[2-(3-Bromo-4-fluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745379

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (CID 25151219) is 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is FC(F)(F)c1ccc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)cn1.
What is the InChIKey of 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is KZFFEZUAIGWQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrF3N8/c29-22-16-35-27-24(36-26(37-27)21-4-1-19(2-5-21)17-38-9-7-33-8-10-38)25(22)40-13-11-39(12-14-40)18-20-3-6-23(34-15-20)28(30,31)32/h1-6,15-16,33H,7-14,17-18H2,(H,35,36,37).
What are the key properties of 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 615.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 25151219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).