2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid

C24H22FN5O4S — CID 51038233

IUPAC2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-n2cccn2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(26,21-3-1-4-22(29-21)27-16-23(31)32)15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14H,15-16,26H2,(H,27,29)(H,31,32)
InChIKeyTVNGDFISLVHJEL-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.73
Rot. Bonds9

About 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51038233) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID51038233
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-n2cccn2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(26,21-3-1-4-22(29-21)27-16-23(31)32)15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14H,15-16,26H2,(H,27,29)(H,31,32)
InChIKeyTVNGDFISLVHJEL-UHFFFAOYSA-N
XLogP2.73
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid (CID 51038233) is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid is NC(Cc1ccc(-n2cccn2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is TVNGDFISLVHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(26,21-3-1-4-22(29-21)27-16-23(31)32)15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14H,15-16,26H2,(H,27,29)(H,31,32).
What are the key properties of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 495.54 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51038233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).