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

C28H28N6O2S — CID 59589714

IUPAC2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C28H28N6O2S/c35-25(26-6-4-16-37-26)20-33-19-22(18-29-33)24-5-3-7-28-30-27(31-34(24)28)17-21-8-10-23(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16,18-19H,1-2,12-15,17,20H2
InChIKeySFPWZDIIPUMWHF-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.60
Rot. Bonds10

About 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[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)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone (PubChem CID 59589714) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[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)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
PubChem CID59589714
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C28H28N6O2S/c35-25(26-6-4-16-37-26)20-33-19-22(18-29-33)24-5-3-7-28-30-27(31-34(24)28)17-21-8-10-23(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16,18-19H,1-2,12-15,17,20H2
InChIKeySFPWZDIIPUMWHF-UHFFFAOYSA-N
XLogP4.60
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[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)phenyl]methyl]-[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)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone (CID 59589714) is 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[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)phenyl]methyl]-[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)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone is O=C(Cn1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1.
What is the InChIKey of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is SFPWZDIIPUMWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c35-25(26-6-4-16-37-26)20-33-19-22(18-29-33)24-5-3-7-28-30-27(31-34(24)28)17-21-8-10-23(11-9-21)36-15-14-32-12-1-2-13-32/h3-11,16,18-19H,1-2,12-15,17,20H2.
What are the key properties of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[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)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 512.64 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 59589714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).