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

C20H18F4N4O3S — CID 19497626

IUPACmethyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)sc2c1CCC2
InChIInChI=1S/C20H18F4N4O3S/c1-8-14-10(16(21)22)6-11(17(23)24)25-18(14)28(27-8)7-13(29)26-19-15(20(30)31-2)9-4-3-5-12(9)32-19/h6,16-17H,3-5,7H2,1-2H3,(H,26,29)
InChIKeyDNOAWHLLDDFVBK-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.59
Rot. Bonds6

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

methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19497626) has the molecular formula C20H18F4N4O3S and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19497626
Molecular FormulaC20H18F4N4O3S
Molecular Weight470.45 g/mol
Exact Mass470.10
IUPAC Namemethyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)sc2c1CCC2
InChIInChI=1S/C20H18F4N4O3S/c1-8-14-10(16(21)22)6-11(17(23)24)25-18(14)28(27-8)7-13(29)26-19-15(20(30)31-2)9-4-3-5-12(9)32-19/h6,16-17H,3-5,7H2,1-2H3,(H,26,29)
InChIKeyDNOAWHLLDDFVBK-UHFFFAOYSA-N
XLogP4.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
methyl 2-[[2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19469993
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-ethyl-5-methylpyrazol-3-yl)acetamide
CID 19499435
methyl 2-[[2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19469992
N-(4-acetylphenyl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19497627
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 19497589
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 19499300
propan-2-yl 2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530171
propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3669792
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19497626) is methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DNOAWHLLDDFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3S/c1-8-14-10(16(21)22)6-11(17(23)24)25-18(14)28(27-8)7-13(29)26-19-15(20(30)31-2)9-4-3-5-12(9)32-19/h6,16-17H,3-5,7H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19497626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).