propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

C26H23F4N5O4S — CID 53341559

IUPACpropyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C26H23F4N5O4S/c1-3-11-39-26(36)35(40(37,38)21-13-16(27)5-6-18(21)28)20-8-7-19(29)23(24(20)30)25-17(14-34(4-2)33-25)15-9-10-32-22(31)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H2,31,32)
InChIKeyOHQVNNZMGPMDBY-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.51
Rot. Bonds8

About propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate

propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (PubChem CID 53341559) has the molecular formula C26H23F4N5O4S and a molecular weight of 577.56 g/mol. Its IUPAC name is propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namepropyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
PubChem CID53341559
Molecular FormulaC26H23F4N5O4S
Molecular Weight577.56 g/mol
Exact Mass577.14
IUPAC Namepropyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C26H23F4N5O4S/c1-3-11-39-26(36)35(40(37,38)21-13-16(27)5-6-18(21)28)20-8-7-19(29)23(24(20)30)25-17(14-34(4-2)33-25)15-9-10-32-22(31)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H2,31,32)
InChIKeyOHQVNNZMGPMDBY-UHFFFAOYSA-N
XLogP5.51
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51033682
2,4-difluoro-N-[2-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 118249359
(1-methylpyrazol-3-yl)methyl N-[4-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]carbamate
CID 118249430
N-[4-[4-[(2,4-difluorophenyl)sulfonylamino]pyrazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]acetamide
CID 118293488
US10112926, Example 1
CID 118470282
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-(trifluoromethoxy)ethyl)amino)cyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2-fluorobenzenesulfonamide
CID 169294811
N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-fluorobenzenesulfonamide
CID 167529840
N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 167993785
N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 167993817
N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154957924
N-(4-methylphenyl)sulfonyl-4-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
CID 3533824
N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
CID 155805869

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The IUPAC name of propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (CID 53341559) is propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.
What is the SMILES notation for propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The canonical SMILES for propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is CCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The InChIKey is OHQVNNZMGPMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O4S/c1-3-11-39-26(36)35(40(37,38)21-13-16(27)5-6-18(21)28)20-8-7-19(29)23(24(20)30)25-17(14-34(4-2)33-25)15-9-10-32-22(31)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H2,31,32).
What are the key properties of propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate has a molecular weight of 577.56 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 53341559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).