methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H22F2N6O3S — CID 19503566

IUPACmethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(-c4cnn(C)c4)nc32)sc(C)c1C
InChIInChI=1S/C22H22F2N6O3S/c1-10-12(3)34-21(17(10)22(32)33-5)27-16(31)9-30-20-18(11(2)28-30)14(19(23)24)6-15(26-20)13-7-25-29(4)8-13/h6-8,19H,9H2,1-5H3,(H,27,31)
InChIKeyWRRCHWNYBMBJEP-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.18
Rot. Bonds6

About methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19503566) has the molecular formula C22H22F2N6O3S and a molecular weight of 488.52 g/mol. Its IUPAC name is methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19503566
Molecular FormulaC22H22F2N6O3S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Namemethyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(-c4cnn(C)c4)nc32)sc(C)c1C
InChIInChI=1S/C22H22F2N6O3S/c1-10-12(3)34-21(17(10)22(32)33-5)27-16(31)9-30-20-18(11(2)28-30)14(19(23)24)6-15(26-20)13-7-25-29(4)8-13/h6-8,19H,9H2,1-5H3,(H,27,31)
InChIKeyWRRCHWNYBMBJEP-UHFFFAOYSA-N
XLogP4.18
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
Diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 1110905
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
Ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 122604085
2-Ethyl 4-methyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148779
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
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-Ethyl 4-propyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148778
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397
Isopropyl 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 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-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19503566) is methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(-c4cnn(C)c4)nc32)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WRRCHWNYBMBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3S/c1-10-12(3)34-21(17(10)22(32)33-5)27-16(31)9-30-20-18(11(2)28-30)14(19(23)24)6-15(26-20)13-7-25-29(4)8-13/h6-8,19H,9H2,1-5H3,(H,27,31).
What are the key properties of methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19503566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).