3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

C26H23F3N6O2 — CID 118009842

IUPAC3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H23F3N6O2/c1-16(35-15-32-21-8-19(11-31-25(21)35)20-12-33-34(2)13-20)18-5-6-22(23(9-18)36-3)37-14-17-4-7-24(30-10-17)26(27,28)29/h4-13,15-16H,14H2,1-3H3
InChIKeySBXCJOXIBNFCBN-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.44
Rot. Bonds7

About 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine

3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (PubChem CID 118009842) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
PubChem CID118009842
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
SMILESCOc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H23F3N6O2/c1-16(35-15-32-21-8-19(11-31-25(21)35)20-12-33-34(2)13-20)18-5-6-22(23(9-18)36-3)37-14-17-4-7-24(30-10-17)26(27,28)29/h4-13,15-16H,14H2,1-3H3
InChIKeySBXCJOXIBNFCBN-UHFFFAOYSA-N
XLogP5.44
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine (CID 118009842) is 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is COc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The InChIKey is SBXCJOXIBNFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-16(35-15-32-21-8-19(11-31-25(21)35)20-12-33-34(2)13-20)18-5-6-22(23(9-18)36-3)37-14-17-4-7-24(30-10-17)26(27,28)29/h4-13,15-16H,14H2,1-3H3.
What are the key properties of 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine?
3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 508.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 118009842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).