tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate

C30H30F2N8O5S — CID 135200185

IUPACtert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3cc2OC(F)F)n1
InChIInChI=1S/C30H30F2N8O5S/c1-30(2,3)45-29(43)39-10-8-38(9-11-39)27(42)23-13-17-12-21(44-28(31)32)18(14-22(17)46-23)24-20(16-37(4)36-24)35-26(41)19-15-34-40-7-5-6-33-25(19)40/h5-7,12-16,28H,8-11H2,1-4H3,(H,35,41)
InChIKeyXVUGAJCHRMGPAT-UHFFFAOYSA-N
MW652.68 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 135200185) has the molecular formula C30H30F2N8O5S and a molecular weight of 652.68 g/mol. Its IUPAC name is tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
PubChem CID135200185
Molecular FormulaC30H30F2N8O5S
Molecular Weight652.68 g/mol
Exact Mass652.20
IUPAC Nametert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3cc2OC(F)F)n1
InChIInChI=1S/C30H30F2N8O5S/c1-30(2,3)45-29(43)39-10-8-38(9-11-39)27(42)23-13-17-12-21(44-28(31)32)18(14-22(17)46-23)24-20(16-37(4)36-24)35-26(41)19-15-34-40-7-5-6-33-25(19)40/h5-7,12-16,28H,8-11H2,1-4H3,(H,35,41)
InChIKeyXVUGAJCHRMGPAT-UHFFFAOYSA-N
XLogP4.89
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (CID 135200185) is tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3cc2OC(F)F)n1.
What is the InChIKey of tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is XVUGAJCHRMGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O5S/c1-30(2,3)45-29(43)39-10-8-38(9-11-39)27(42)23-13-17-12-21(44-28(31)32)18(14-22(17)46-23)24-20(16-37(4)36-24)35-26(41)19-15-34-40-7-5-6-33-25(19)40/h5-7,12-16,28H,8-11H2,1-4H3,(H,35,41).
What are the key properties of tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 652.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(difluoromethoxy)-6-[1-methyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135200185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).