4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid

C28H23F3N4O7 — CID 70158509

IUPAC4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O5.C2HF3O2/c1-27-23-4-2-3-21(29-23)17-9-11-19(12-10-17)35-26-28-14-13-22(30-26)20(15-24(31)32)16-5-7-18(8-6-16)25(33)34;3-2(4,5)1(6)7/h2-14,20H,15H2,1H3,(H,27,29)(H,31,32)(H,33,34);(H,6,7)
InChIKeyMOUAZSIJGYYGAT-UHFFFAOYSA-N
MW584.51 g/mol
LogP5.31
Rot. Bonds9

About 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70158509) has the molecular formula C28H23F3N4O7 and a molecular weight of 584.51 g/mol. Its IUPAC name is 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70158509
Molecular FormulaC28H23F3N4O7
Molecular Weight584.51 g/mol
Exact Mass584.15
IUPAC Name4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O5.C2HF3O2/c1-27-23-4-2-3-21(29-23)17-9-11-19(12-10-17)35-26-28-14-13-22(30-26)20(15-24(31)32)16-5-7-18(8-6-16)25(33)34;3-2(4,5)1(6)7/h2-14,20H,15H2,1H3,(H,27,29)(H,31,32)(H,33,34);(H,6,7)
InChIKeyMOUAZSIJGYYGAT-UHFFFAOYSA-N
XLogP5.31
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 70158509) is 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid is CNc1cccc(-c2ccc(Oc3nccc(C(CC(=O)O)c4ccc(C(=O)O)cc4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MOUAZSIJGYYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5.C2HF3O2/c1-27-23-4-2-3-21(29-23)17-9-11-19(12-10-17)35-26-28-14-13-22(30-26)20(15-24(31)32)16-5-7-18(8-6-16)25(33)34;3-2(4,5)1(6)7/h2-14,20H,15H2,1H3,(H,27,29)(H,31,32)(H,33,34);(H,6,7).
What are the key properties of 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 584.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-1-[2-[4-[6-(methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70158509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).