3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine

C26H23F3N6O2 — CID 118114040

IUPAC3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
SMILESCOc1cc(C(C)n2c(N)nc3cc(-c4cn[nH]c4)cnc32)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N6O2/c1-15(35-24-21(34-25(35)30)9-18(11-31-24)19-12-32-33-13-19)17-5-8-22(23(10-17)36-2)37-14-16-3-6-20(7-4-16)26(27,28)29/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33)
InChIKeyPXPRXTYAUNNAHY-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.62
Rot. Bonds7

About 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine

3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 118114040) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
PubChem CID118114040
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
SMILESCOc1cc(C(C)n2c(N)nc3cc(-c4cn[nH]c4)cnc32)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N6O2/c1-15(35-24-21(34-25(35)30)9-18(11-31-24)19-12-32-33-13-19)17-5-8-22(23(10-17)36-2)37-14-16-3-6-20(7-4-16)26(27,28)29/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33)
InChIKeyPXPRXTYAUNNAHY-UHFFFAOYSA-N
XLogP5.62
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (CID 118114040) is 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is COc1cc(C(C)n2c(N)nc3cc(-c4cn[nH]c4)cnc32)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The InChIKey is PXPRXTYAUNNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-15(35-24-21(34-25(35)30)9-18(11-31-24)19-12-32-33-13-19)17-5-8-22(23(10-17)36-2)37-14-16-3-6-20(7-4-16)26(27,28)29/h3-13,15H,14H2,1-2H3,(H2,30,34)(H,32,33).
What are the key properties of 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 508.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]-6-(1H-pyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 118114040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).