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

C24H22FN5O4S — CID 66717464

IUPAC2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(21-3-1-4-22(29-21)26-16-23(31)32)27-15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14,24,27H,15-16H2,(H,26,29)(H,31,32)
InChIKeyUXAVILQHFYQPHF-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.17
Rot. Bonds10

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

2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717464) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717464
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Name2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(21-3-1-4-22(29-21)26-16-23(31)32)27-15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14,24,27H,15-16H2,(H,26,29)(H,31,32)
InChIKeyUXAVILQHFYQPHF-UHFFFAOYSA-N
XLogP3.17
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717464) is 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(NCc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is UXAVILQHFYQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c25-18-7-11-20(12-8-18)35(33,34)24(21-3-1-4-22(29-21)26-16-23(31)32)27-15-17-5-9-19(10-6-17)30-14-2-13-28-30/h1-14,24,27H,15-16H2,(H,26,29)(H,31,32).
What are the key properties of 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 495.54 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).