3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine

C20H17ClF3N5O — CID 171806459

IUPAC3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
SMILESC#Cc1nc2ccc(N3CCN(C)CC3)nc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5O/c1-3-17-25-15-5-7-18(28-10-8-27(2)9-11-28)26-19(15)29(17)13-4-6-16(14(21)12-13)30-20(22,23)24/h1,4-7,12H,8-11H2,2H3
InChIKeyQKXAJNRYIDMEBO-UHFFFAOYSA-N
MW435.84 g/mol
LogP3.71
Rot. Bonds3

About 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine

3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine (PubChem CID 171806459) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
PubChem CID171806459
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
SMILESC#Cc1nc2ccc(N3CCN(C)CC3)nc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5O/c1-3-17-25-15-5-7-18(28-10-8-27(2)9-11-28)26-19(15)29(17)13-4-6-16(14(21)12-13)30-20(22,23)24/h1,4-7,12H,8-11H2,2H3
InChIKeyQKXAJNRYIDMEBO-UHFFFAOYSA-N
XLogP3.71
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 171806361
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
CID 171806382
2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 171806486
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
CID 171806427
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 130361608
4-[3-chloro-4-(trifluoromethoxy)phenyl]-1-methylpiperidin-4-ol
CID 177308842
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456
9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
CID 174347851
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine (CID 171806459) is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine is C#Cc1nc2ccc(N3CCN(C)CC3)nc2n1-c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The InChIKey is QKXAJNRYIDMEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-3-17-25-15-5-7-18(28-10-8-27(2)9-11-28)26-19(15)29(17)13-4-6-16(14(21)12-13)30-20(22,23)24/h1,4-7,12H,8-11H2,2H3.
What are the key properties of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine has a molecular weight of 435.84 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 171806459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).