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

C29H28F2N8O5S — CID 135197223

IUPACtert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)cc3s2)CC1
InChIInChI=1S/C29H28F2N8O5S/c1-29(2,3)44-28(42)38-9-7-37(8-10-38)26(41)22-12-16-11-20(43-27(30)31)17(13-21(16)45-22)23-19(15-33-36-23)35-25(40)18-14-34-39-6-4-5-32-24(18)39/h4-6,11-15,27H,7-10H2,1-3H3,(H,33,36)(H,35,40)
InChIKeyCLEDLHIUJWYKCX-UHFFFAOYSA-N
MW638.66 g/mol
LogP4.88
Rot. Bonds6

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

tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 135197223) has the molecular formula C29H28F2N8O5S and a molecular weight of 638.66 g/mol. Its IUPAC name is tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
PubChem CID135197223
Molecular FormulaC29H28F2N8O5S
Molecular Weight638.66 g/mol
Exact Mass638.19
IUPAC Nametert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)cc3s2)CC1
InChIInChI=1S/C29H28F2N8O5S/c1-29(2,3)44-28(42)38-9-7-37(8-10-38)26(41)22-12-16-11-20(43-27(30)31)17(13-21(16)45-22)23-19(15-33-36-23)35-25(40)18-14-34-39-6-4-5-32-24(18)39/h4-6,11-15,27H,7-10H2,1-3H3,(H,33,36)(H,35,40)
InChIKeyCLEDLHIUJWYKCX-UHFFFAOYSA-N
XLogP4.88
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.66
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (CID 135197223) is tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)cc3s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is CLEDLHIUJWYKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O5S/c1-29(2,3)44-28(42)38-9-7-37(8-10-38)26(41)22-12-16-11-20(43-27(30)31)17(13-21(16)45-22)23-19(15-33-36-23)35-25(40)18-14-34-39-6-4-5-32-24(18)39/h4-6,11-15,27H,7-10H2,1-3H3,(H,33,36)(H,35,40).
What are the key properties of tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 638.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).