methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H21FN4O3S — CID 19484938

IUPACmethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)sc2c1CCC2
InChIInChI=1S/C24H21FN4O3S/c1-13-20-16(14-6-8-15(25)9-7-14)10-11-26-22(20)29(28-13)12-19(30)27-23-21(24(31)32-2)17-4-3-5-18(17)33-23/h6-11H,3-5,12H2,1-2H3,(H,27,30)
InChIKeyYUKMESLJTARFMW-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.52
Rot. Bonds5

About methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19484938) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19484938
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Namemethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)sc2c1CCC2
InChIInChI=1S/C24H21FN4O3S/c1-13-20-16(14-6-8-15(25)9-7-14)10-11-26-22(20)29(28-13)12-19(30)27-23-21(24(31)32-2)17-4-3-5-18(17)33-23/h6-11H,3-5,12H2,1-2H3,(H,27,30)
InChIKeyYUKMESLJTARFMW-UHFFFAOYSA-N
XLogP4.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118712842
methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
methyl 2-(2-{1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2392583
methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1093927
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259758
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Ethyl 6-methyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122971
2-{2-[1-(2-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 3193806
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919
Propan-2-yl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093887
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19484938) is methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YUKMESLJTARFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-13-20-16(14-6-8-15(25)9-7-14)10-11-26-22(20)29(28-13)12-19(30)27-23-21(24(31)32-2)17-4-3-5-18(17)33-23/h6-11H,3-5,12H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19484938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).