1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

C31H22N6O2S — CID 136937908

IUPAC1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)[nH]c23)s1
InChIInChI=1S/C31H22N6O2S/c1-18(38)26-9-10-27(40-26)23-11-12-33-30-28(23)34-31(35-30)29-24-14-20(7-8-25(24)36-37-29)21-13-22(16-32-15-21)39-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,36,37)(H,33,34,35)
InChIKeyLLTZQBJBKLQDLR-UHFFFAOYSA-N
MW542.62 g/mol
LogP7.07
Rot. Bonds7

About 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 136937908) has the molecular formula C31H22N6O2S and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
PubChem CID136937908
Molecular FormulaC31H22N6O2S
Molecular Weight542.62 g/mol
Exact Mass542.15
IUPAC Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)[nH]c23)s1
InChIInChI=1S/C31H22N6O2S/c1-18(38)26-9-10-27(40-26)23-11-12-33-30-28(23)34-31(35-30)29-24-14-20(7-8-25(24)36-37-29)21-13-22(16-32-15-21)39-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,36,37)(H,33,34,35)
InChIKeyLLTZQBJBKLQDLR-UHFFFAOYSA-N
XLogP7.07
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (CID 136937908) is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)[nH]c23)s1.
What is the InChIKey of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
The InChIKey is LLTZQBJBKLQDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O2S/c1-18(38)26-9-10-27(40-26)23-11-12-33-30-28(23)34-31(35-30)29-24-14-20(7-8-25(24)36-37-29)21-13-22(16-32-15-21)39-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,36,37)(H,33,34,35).
What are the key properties of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 542.62 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136937908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).