2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

C28H28N6O — CID 90368128

IUPAC2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESCn1cc(-c2cc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C28H28N6O/c1-34-17-23(16-31-34)24-13-21(7-8-26(24)35-18-19-5-3-2-4-6-19)27-32-25-14-22(15-30-28(25)33-27)20-9-11-29-12-10-20/h2-8,13-17,20,29H,9-12,18H2,1H3,(H,30,32,33)
InChIKeyITWFSFMSOQKZKZ-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.07
Rot. Bonds6

About 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine

2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 90368128) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
PubChem CID90368128
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
SMILESCn1cc(-c2cc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C28H28N6O/c1-34-17-23(16-31-34)24-13-21(7-8-26(24)35-18-19-5-3-2-4-6-19)27-32-25-14-22(15-30-28(25)33-27)20-9-11-29-12-10-20/h2-8,13-17,20,29H,9-12,18H2,1H3,(H,30,32,33)
InChIKeyITWFSFMSOQKZKZ-UHFFFAOYSA-N
XLogP5.07
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine (CID 90368128) is 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is Cn1cc(-c2cc(-c3nc4ncc(C5CCNCC5)cc4[nH]3)ccc2OCc2ccccc2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
The InChIKey is ITWFSFMSOQKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-34-17-23(16-31-34)24-13-21(7-8-26(24)35-18-19-5-3-2-4-6-19)27-32-25-14-22(15-30-28(25)33-27)20-9-11-29-12-10-20/h2-8,13-17,20,29H,9-12,18H2,1H3,(H,30,32,33).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine?
2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 464.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 90368128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).