ethane;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

C29H33N7O2S — CID 143787968

IUPACethane;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
SMILESCC.O=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C27H27N7O2S.C2H6/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;1-2/h3-11,16-18H,1-2,12-15,19H2,(H,29,31);1-2H3
InChIKeyQMBPOHQITQXDLX-UHFFFAOYSA-N
MW543.70 g/mol
LogP5.78
Rot. Bonds10

About ethane;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

ethane;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 143787968) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID143787968
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Nameethane;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
SMILESCC.O=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1
InChIInChI=1S/C27H27N7O2S.C2H6/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;1-2/h3-11,16-18H,1-2,12-15,19H2,(H,29,31);1-2H3
InChIKeyQMBPOHQITQXDLX-UHFFFAOYSA-N
XLogP5.78
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethane;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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Related Compounds

US10100058, Example 348
CID 134539892
N-{3-[3-(2-Thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-2-furamide
CID 44390169
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(2-methylthiophen-3-yl)urea
CID 11516748
N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
CID 45481755
N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-3-ylacetamide
CID 45481764
N-[2-methoxy-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
CID 44590640
US10100058, Example 210
CID 134539747
US10100058, Example 343
CID 134539500
US10100058, Example 352
CID 134539721
US10100058, Example 344
CID 134539887
US10100058, Example 347
CID 134539943

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 143787968) is ethane;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 ethane;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 ethane;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 CC.O=C(Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1)c1cccs1.
What is the InChIKey of ethane;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 QMBPOHQITQXDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S.C2H6/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;1-2/h3-11,16-18H,1-2,12-15,19H2,(H,29,31);1-2H3.
What are the key properties of ethane;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?
ethane;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 543.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143787968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).