2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C24H23F3N4O5 — CID 67459166

IUPAC2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)c1cnc(OC)nc1OC
InChIInChI=1S/C24H23F3N4O5/c1-4-31(22(34)19-12-29-23(36-3)30-21(19)35-2)13-16-9-17(24(25,26)27)5-6-18(16)15-7-14(8-20(32)33)10-28-11-15/h5-7,9-12H,4,8,13H2,1-3H3,(H,32,33)
InChIKeyYYXOJBMROVGLIH-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.86
Rot. Bonds9

About 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 67459166) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID67459166
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)c1cnc(OC)nc1OC
InChIInChI=1S/C24H23F3N4O5/c1-4-31(22(34)19-12-29-23(36-3)30-21(19)35-2)13-16-9-17(24(25,26)27)5-6-18(16)15-7-14(8-20(32)33)10-28-11-15/h5-7,9-12H,4,8,13H2,1-3H3,(H,32,33)
InChIKeyYYXOJBMROVGLIH-UHFFFAOYSA-N
XLogP3.86
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 67459166) is 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)c1cnc(OC)nc1OC.
What is the InChIKey of 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is YYXOJBMROVGLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-4-31(22(34)19-12-29-23(36-3)30-21(19)35-2)13-16-9-17(24(25,26)27)5-6-18(16)15-7-14(8-20(32)33)10-28-11-15/h5-7,9-12H,4,8,13H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 504.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 67459166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).