N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide

C25H23F2N5O3S — CID 174772905

IUPACN-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2CN)n1
InChIInChI=1S/C25H23F2N5O3S/c1-3-31-15-21(17-9-11-29-12-10-17)25(30-31)19-5-4-6-23(20(19)14-28)32(16(2)33)36(34,35)24-13-18(26)7-8-22(24)27/h4-13,15H,3,14,28H2,1-2H3
InChIKeyUWOMVEQMOGBMCF-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide

N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide (PubChem CID 174772905) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
PubChem CID174772905
Molecular FormulaC25H23F2N5O3S
Molecular Weight511.55 g/mol
Exact Mass511.15
IUPAC NameN-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2CN)n1
InChIInChI=1S/C25H23F2N5O3S/c1-3-31-15-21(17-9-11-29-12-10-17)25(30-31)19-5-4-6-23(20(19)14-28)32(16(2)33)36(34,35)24-13-18(26)7-8-22(24)27/h4-13,15H,3,14,28H2,1-2H3
InChIKeyUWOMVEQMOGBMCF-UHFFFAOYSA-N
XLogP4.11
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide?
The IUPAC name of N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide (CID 174772905) is N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide is CCn1cc(-c2ccncc2)c(-c2cccc(N(C(C)=O)S(=O)(=O)c3cc(F)ccc3F)c2CN)n1.
What is the InChIKey of N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide?
The InChIKey is UWOMVEQMOGBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-3-31-15-21(17-9-11-29-12-10-17)25(30-31)19-5-4-6-23(20(19)14-28)32(16(2)33)36(34,35)24-13-18(26)7-8-22(24)27/h4-13,15H,3,14,28H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide?
N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide has a molecular weight of 511.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-N-(2,5-difluorophenyl)sulfonylacetamide is sourced from PubChem (CID 174772905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).