1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C28H25N7O2S — CID 136936989

IUPAC1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)nc23)s1
InChIInChI=1S/C28H25N7O2S/c1-16(36)23-6-7-24(38-23)27-26-22(8-9-30-27)31-28(32-26)25-20-13-17(4-5-21(20)33-34-25)18-12-19(15-29-14-18)37-11-10-35(2)3/h4-9,12-15H,10-11H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyZPEUKRXRVSZWQZ-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.43
Rot. Bonds8

About 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136936989) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136936989
Molecular FormulaC28H25N7O2S
Molecular Weight523.62 g/mol
Exact Mass523.18
IUPAC Name1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)nc23)s1
InChIInChI=1S/C28H25N7O2S/c1-16(36)23-6-7-24(38-23)27-26-22(8-9-30-27)31-28(32-26)25-20-13-17(4-5-21(20)33-34-25)18-12-19(15-29-14-18)37-11-10-35(2)3/h4-9,12-15H,10-11H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyZPEUKRXRVSZWQZ-UHFFFAOYSA-N
XLogP5.43
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136936989) is 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is ZPEUKRXRVSZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2S/c1-16(36)23-6-7-24(38-23)27-26-22(8-9-30-27)31-28(32-26)25-20-13-17(4-5-21(20)33-34-25)18-12-19(15-29-14-18)37-11-10-35(2)3/h4-9,12-15H,10-11H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 523.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136936989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).