propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20F4N4O3S — CID 19447587

IUPACpropyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C21H20F4N4O3S/c1-2-7-32-21(31)16-10-5-3-4-6-14(10)33-20(16)27-19(30)12-9-15-26-11(17(22)23)8-13(18(24)25)29(15)28-12/h8-9,17-18H,2-7H2,1H3,(H,27,30)
InChIKeyZCZJUQFGRKLZIP-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.36
Rot. Bonds7

About propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19447587) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19447587
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Namepropyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)sc2c1CCCC2
InChIInChI=1S/C21H20F4N4O3S/c1-2-7-32-21(31)16-10-5-3-4-6-14(10)33-20(16)27-19(30)12-9-15-26-11(17(22)23)8-13(18(24)25)29(15)28-12/h8-9,17-18H,2-7H2,1H3,(H,27,30)
InChIKeyZCZJUQFGRKLZIP-UHFFFAOYSA-N
XLogP5.36
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453894
propyl 2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455789
butan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455515
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2243169
propan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453874
propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19539371
2-O-methyl 4-O-propyl 5-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19453891
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
propyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476924
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19447587) is propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)sc2c1CCCC2.
What is the InChIKey of propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZCZJUQFGRKLZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c1-2-7-32-21(31)16-10-5-3-4-6-14(10)33-20(16)27-19(30)12-9-15-26-11(17(22)23)8-13(18(24)25)29(15)28-12/h8-9,17-18H,2-7H2,1H3,(H,27,30).
What are the key properties of propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19447587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).