tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate

C34H37F4N7O4S — CID 172569937

IUPACtert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(C(F)F)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CC1
InChIInChI=1S/C34H37F4N7O4S/c1-34(2,3)49-33(46)43-16-14-42(15-17-43)24-6-7-29(27(35)20-24)45-21-26(31(40-45)22-8-10-39-11-9-22)25-18-23(32(37)38)19-28(30(25)36)41-50(47,48)44-12-4-5-13-44/h6-11,18-21,32,41H,4-5,12-17H2,1-3H3
InChIKeyFYMKPVVVNMALLD-UHFFFAOYSA-N
MW715.77 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate (PubChem CID 172569937) has the molecular formula C34H37F4N7O4S and a molecular weight of 715.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
PubChem CID172569937
Molecular FormulaC34H37F4N7O4S
Molecular Weight715.77 g/mol
Exact Mass715.26
IUPAC Nametert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(C(F)F)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CC1
InChIInChI=1S/C34H37F4N7O4S/c1-34(2,3)49-33(46)43-16-14-42(15-17-43)24-6-7-29(27(35)20-24)45-21-26(31(40-45)22-8-10-39-11-9-22)25-18-23(32(37)38)19-28(30(25)36)41-50(47,48)44-12-4-5-13-44/h6-11,18-21,32,41H,4-5,12-17H2,1-3H3
InChIKeyFYMKPVVVNMALLD-UHFFFAOYSA-N
XLogP6.63
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 178178916
N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide
CID 178178854
tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569827
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate
CID 172570191
tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate
CID 172570317
tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
CID 172570097
tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
CID 172570218
tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 155684708
tert-butyl 4-[6-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 172570113
N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 178179033
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate (CID 172569937) is tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(C(F)F)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is FYMKPVVVNMALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N7O4S/c1-34(2,3)49-33(46)43-16-14-42(15-17-43)24-6-7-29(27(35)20-24)45-21-26(31(40-45)22-8-10-39-11-9-22)25-18-23(32(37)38)19-28(30(25)36)41-50(47,48)44-12-4-5-13-44/h6-11,18-21,32,41H,4-5,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 715.77 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).