tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate

C29H24F7N5O4S — CID 11852315

IUPACtert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c(F)cc1F
InChIInChI=1S/C29H24F7N5O4S/c1-28(2,3)45-27(42)37-10-11-39-46(43,44)24-12-17(20(30)13-21(24)31)4-5-18-15-38-41-23(25(32)33)14-22(40-26(18)41)16-6-8-19(9-7-16)29(34,35)36/h6-9,12-15,25,39H,10-11H2,1-3H3,(H,37,42)
InChIKeyQAJHUNNAZOFDMS-UHFFFAOYSA-N
MW671.60 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate (PubChem CID 11852315) has the molecular formula C29H24F7N5O4S and a molecular weight of 671.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate
PubChem CID11852315
Molecular FormulaC29H24F7N5O4S
Molecular Weight671.60 g/mol
Exact Mass671.14
IUPAC Nametert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c(F)cc1F
InChIInChI=1S/C29H24F7N5O4S/c1-28(2,3)45-27(42)37-10-11-39-46(43,44)24-12-17(20(30)13-21(24)31)4-5-18-15-38-41-23(25(32)33)14-22(40-26(18)41)16-6-8-19(9-7-16)29(34,35)36/h6-9,12-15,25,39H,10-11H2,1-3H3,(H,37,42)
InChIKeyQAJHUNNAZOFDMS-UHFFFAOYSA-N
XLogP5.83
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate (CID 11852315) is tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is QAJHUNNAZOFDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F7N5O4S/c1-28(2,3)45-27(42)37-10-11-39-46(43,44)24-12-17(20(30)13-21(24)31)4-5-18-15-38-41-23(25(32)33)14-22(40-26(18)41)16-6-8-19(9-7-16)29(34,35)36/h6-9,12-15,25,39H,10-11H2,1-3H3,(H,37,42).
What are the key properties of tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 671.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2,4-difluorophenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 11852315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).