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

C29H30FN5O6S — CID 66717418

IUPAC2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C29H30FN5O6S/c1-28(2,3)41-27(38)34(19-26(36)37)25-7-4-6-24(33-25)29(31,42(39,40)23-14-10-21(30)11-15-23)18-20-8-12-22(13-9-20)35-17-5-16-32-35/h4-17H,18-19,31H2,1-3H3,(H,36,37)
InChIKeySDCUFWQGMITHCQ-UHFFFAOYSA-N
MW595.65 g/mol
LogP4.06
Rot. Bonds9

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

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717418) has the molecular formula C29H30FN5O6S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717418
Molecular FormulaC29H30FN5O6S
Molecular Weight595.65 g/mol
Exact Mass595.19
IUPAC Name2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C29H30FN5O6S/c1-28(2,3)41-27(38)34(19-26(36)37)25-7-4-6-24(33-25)29(31,42(39,40)23-14-10-21(30)11-15-23)18-20-8-12-22(13-9-20)35-17-5-16-32-35/h4-17H,18-19,31H2,1-3H3,(H,36,37)
InChIKeySDCUFWQGMITHCQ-UHFFFAOYSA-N
XLogP4.06
TPSA157.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717418) is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is SDCUFWQGMITHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O6S/c1-28(2,3)41-27(38)34(19-26(36)37)25-7-4-6-24(33-25)29(31,42(39,40)23-14-10-21(30)11-15-23)18-20-8-12-22(13-9-20)35-17-5-16-32-35/h4-17H,18-19,31H2,1-3H3,(H,36,37).
What are the key properties of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-(4-pyrazol-1-ylphenyl)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 595.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).