tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

C32H32F2N8O5 — CID 146236193

IUPACtert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C32H32F2N8O5/c1-32(2,3)47-31(45)40-13-11-39(12-14-40)26(43)19-41-18-24(37-29(44)23-17-36-42-10-6-9-35-28(23)42)27(38-41)22-15-20-7-4-5-8-21(20)16-25(22)46-30(33)34/h4-10,15-18,30H,11-14,19H2,1-3H3,(H,37,44)
InChIKeyADRMXXJUXRZRFS-UHFFFAOYSA-N
MW646.66 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146236193) has the molecular formula C32H32F2N8O5 and a molecular weight of 646.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID146236193
Molecular FormulaC32H32F2N8O5
Molecular Weight646.66 g/mol
Exact Mass646.25
IUPAC Nametert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C32H32F2N8O5/c1-32(2,3)47-31(45)40-13-11-39(12-14-40)26(43)19-41-18-24(37-29(44)23-17-36-42-10-6-9-35-28(23)42)27(38-41)22-15-20-7-4-5-8-21(20)16-25(22)46-30(33)34/h4-10,15-18,30H,11-14,19H2,1-3H3,(H,37,44)
InChIKeyADRMXXJUXRZRFS-UHFFFAOYSA-N
XLogP4.68
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 146236193) is tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ADRMXXJUXRZRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O5/c1-32(2,3)47-31(45)40-13-11-39(12-14-40)26(43)19-41-18-24(37-29(44)23-17-36-42-10-6-9-35-28(23)42)27(38-41)22-15-20-7-4-5-8-21(20)16-25(22)46-30(33)34/h4-10,15-18,30H,11-14,19H2,1-3H3,(H,37,44).
What are the key properties of tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 646.66 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146236193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).