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

C25H21F4N5O4S — CID 53341517

IUPACethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H21F4N5O4S/c1-3-33-13-16(14-9-10-31-21(30)11-14)24(32-33)22-18(28)7-8-19(23(22)29)34(25(35)38-4-2)39(36,37)20-12-15(26)5-6-17(20)27/h5-13H,3-4H2,1-2H3,(H2,30,31)
InChIKeyWKSJIFPDQKUABN-UHFFFAOYSA-N
MW563.53 g/mol
LogP5.12
Rot. Bonds7

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

ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (PubChem CID 53341517) has the molecular formula C25H21F4N5O4S and a molecular weight of 563.53 g/mol. Its IUPAC name is ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
PubChem CID53341517
Molecular FormulaC25H21F4N5O4S
Molecular Weight563.53 g/mol
Exact Mass563.13
IUPAC Nameethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate
SMILESCCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H21F4N5O4S/c1-3-33-13-16(14-9-10-31-21(30)11-14)24(32-33)22-18(28)7-8-19(23(22)29)34(25(35)38-4-2)39(36,37)20-12-15(26)5-6-17(20)27/h5-13H,3-4H2,1-2H3,(H2,30,31)
InChIKeyWKSJIFPDQKUABN-UHFFFAOYSA-N
XLogP5.12
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The IUPAC name of ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate (CID 53341517) is ethyl 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 ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The canonical SMILES for ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is CCOC(=O)N(c1ccc(F)c(-c2nn(CC)cc2-c2ccnc(N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
The InChIKey is WKSJIFPDQKUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O4S/c1-3-33-13-16(14-9-10-31-21(30)11-14)24(32-33)22-18(28)7-8-19(23(22)29)34(25(35)38-4-2)39(36,37)20-12-15(26)5-6-17(20)27/h5-13H,3-4H2,1-2H3,(H2,30,31).
What are the key properties of ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate?
ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate has a molecular weight of 563.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 53341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).