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

C30H27N7O2S — CID 136937942

IUPAC1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)s1
InChIInChI=1S/C30H27N7O2S/c1-18(38)25-6-7-26(40-25)22-8-9-32-29-27(22)33-30(34-29)28-23-15-19(4-5-24(23)35-36-28)20-14-21(17-31-16-20)39-13-12-37-10-2-3-11-37/h4-9,14-17H,2-3,10-13H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyZWFXZSTYGCHOKR-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.97
Rot. Bonds8

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

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 136937942) has the molecular formula C30H27N7O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
PubChem CID136937942
Molecular FormulaC30H27N7O2S
Molecular Weight549.66 g/mol
Exact Mass549.19
IUPAC Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)s1
InChIInChI=1S/C30H27N7O2S/c1-18(38)25-6-7-26(40-25)22-8-9-32-29-27(22)33-30(34-29)28-23-15-19(4-5-24(23)35-36-28)20-14-21(17-31-16-20)39-13-12-37-10-2-3-11-37/h4-9,14-17H,2-3,10-13H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyZWFXZSTYGCHOKR-UHFFFAOYSA-N
XLogP5.97
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (CID 136937942) is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
The InChIKey is ZWFXZSTYGCHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S/c1-18(38)25-6-7-26(40-25)22-8-9-32-29-27(22)33-30(34-29)28-23-15-19(4-5-24(23)35-36-28)20-14-21(17-31-16-20)39-13-12-37-10-2-3-11-37/h4-9,14-17H,2-3,10-13H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 549.66 g/mol, XLogP of 5.97, 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-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136937942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).