2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone

C27H27N7O2S — CID 70832312

IUPAC2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C27H27N7O2S/c35-24(25-6-4-16-37-25)19-33-18-20(17-28-33)23-5-3-7-26-30-27(31-34(23)26)29-21-8-10-22(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16-18H,1-2,12-15,19H2,(H,29,31)
InChIKeyGEPAKPXZIWGRCY-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.76
Rot. Bonds10

About 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone

2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone (PubChem CID 70832312) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
PubChem CID70832312
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C27H27N7O2S/c35-24(25-6-4-16-37-25)19-33-18-20(17-28-33)23-5-3-7-26-30-27(31-34(23)26)29-21-8-10-22(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16-18H,1-2,12-15,19H2,(H,29,31)
InChIKeyGEPAKPXZIWGRCY-UHFFFAOYSA-N
XLogP4.76
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone (CID 70832312) is 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone is O=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1.
What is the InChIKey of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is GEPAKPXZIWGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c35-24(25-6-4-16-37-25)19-33-18-20(17-28-33)23-5-3-7-26-30-27(31-34(23)26)29-21-8-10-22(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16-18H,1-2,12-15,19H2,(H,29,31).
What are the key properties of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone?
2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 513.63 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 70832312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).