2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C25H22F6N4O6 — CID 87145447

IUPAC2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Oc1cc(OCc2ccncc2)ccc1-c1nc2ncccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O2.2C2HF3O2/c1-14(2)27-19-12-16(26-13-15-7-10-22-11-8-15)5-6-17(19)20-24-18-4-3-9-23-21(18)25-20;2*3-2(4,5)1(6)7/h3-12,14H,13H2,1-2H3,(H,23,24,25);2*(H,6,7)
InChIKeyCENJVAYFBKXYSP-UHFFFAOYSA-N
MW588.46 g/mol
LogP5.65
Rot. Bonds6

About 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87145447) has the molecular formula C25H22F6N4O6 and a molecular weight of 588.46 g/mol. Its IUPAC name is 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87145447
Molecular FormulaC25H22F6N4O6
Molecular Weight588.46 g/mol
Exact Mass588.14
IUPAC Name2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Oc1cc(OCc2ccncc2)ccc1-c1nc2ncccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O2.2C2HF3O2/c1-14(2)27-19-12-16(26-13-15-7-10-22-11-8-15)5-6-17(19)20-24-18-4-3-9-23-21(18)25-20;2*3-2(4,5)1(6)7/h3-12,14H,13H2,1-2H3,(H,23,24,25);2*(H,6,7)
InChIKeyCENJVAYFBKXYSP-UHFFFAOYSA-N
XLogP5.65
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 87145447) is 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)Oc1cc(OCc2ccncc2)ccc1-c1nc2ncccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CENJVAYFBKXYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.2C2HF3O2/c1-14(2)27-19-12-16(26-13-15-7-10-22-11-8-15)5-6-17(19)20-24-18-4-3-9-23-21(18)25-20;2*3-2(4,5)1(6)7/h3-12,14H,13H2,1-2H3,(H,23,24,25);2*(H,6,7).
What are the key properties of 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propan-2-yloxy-4-(pyridin-4-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87145447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).