tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate

C30H35ClF2N8O4 — CID 118522336

IUPACtert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H35ClF2N8O4/c1-30(2,3)45-25(42)17-35-20-7-11-39(12-8-20)13-14-40-18-23(37-28(43)22-16-36-41-10-4-9-34-27(22)41)26(38-40)21-15-19(31)5-6-24(21)44-29(32)33/h4-6,9-10,15-16,18,20,29,35H,7-8,11-14,17H2,1-3H3,(H,37,43)
InChIKeyOWTLGGPERJTNBS-UHFFFAOYSA-N
MW645.11 g/mol
LogP4.50
Rot. Bonds11

About tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate

tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate (PubChem CID 118522336) has the molecular formula C30H35ClF2N8O4 and a molecular weight of 645.11 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate
PubChem CID118522336
Molecular FormulaC30H35ClF2N8O4
Molecular Weight645.11 g/mol
Exact Mass644.24
IUPAC Nametert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H35ClF2N8O4/c1-30(2,3)45-25(42)17-35-20-7-11-39(12-8-20)13-14-40-18-23(37-28(43)22-16-36-41-10-4-9-34-27(22)41)26(38-40)21-15-19(31)5-6-24(21)44-29(32)33/h4-6,9-10,15-16,18,20,29,35H,7-8,11-14,17H2,1-3H3,(H,37,43)
InChIKeyOWTLGGPERJTNBS-UHFFFAOYSA-N
XLogP4.50
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate (CID 118522336) is tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate is CC(C)(C)OC(=O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate?
The InChIKey is OWTLGGPERJTNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N8O4/c1-30(2,3)45-25(42)17-35-20-7-11-39(12-8-20)13-14-40-18-23(37-28(43)22-16-36-41-10-4-9-34-27(22)41)26(38-40)21-15-19(31)5-6-24(21)44-29(32)33/h4-6,9-10,15-16,18,20,29,35H,7-8,11-14,17H2,1-3H3,(H,37,43).
What are the key properties of tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate?
tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate has a molecular weight of 645.11 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 118522336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).