2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid

C22H20F4N4O4S — CID 118222676

IUPAC2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid
SMILESCC(C)N(C(Cc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O4S/c1-13(2)30(35(33,34)17-6-4-15(23)5-7-17)19(21(31)32)10-16-9-18(29-12-28-16)14-3-8-20(27-11-14)22(24,25)26/h3-9,11-13,19H,10H2,1-2H3,(H,31,32)
InChIKeyWZLUJUIPARUWLZ-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.79
Rot. Bonds8

About 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid

2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid (PubChem CID 118222676) has the molecular formula C22H20F4N4O4S and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid
PubChem CID118222676
Molecular FormulaC22H20F4N4O4S
Molecular Weight512.49 g/mol
Exact Mass512.11
IUPAC Name2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid
SMILESCC(C)N(C(Cc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O4S/c1-13(2)30(35(33,34)17-6-4-15(23)5-7-17)19(21(31)32)10-16-9-18(29-12-28-16)14-3-8-20(27-11-14)22(24,25)26/h3-9,11-13,19H,10H2,1-2H3,(H,31,32)
InChIKeyWZLUJUIPARUWLZ-UHFFFAOYSA-N
XLogP3.79
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid (CID 118222676) is 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid is CC(C)N(C(Cc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid?
The InChIKey is WZLUJUIPARUWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4S/c1-13(2)30(35(33,34)17-6-4-15(23)5-7-17)19(21(31)32)10-16-9-18(29-12-28-16)14-3-8-20(27-11-14)22(24,25)26/h3-9,11-13,19H,10H2,1-2H3,(H,31,32).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid?
2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid has a molecular weight of 512.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 118222676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).