3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C29H25F3N4O7 — CID 70158474

IUPAC3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24N4O5.C2HF3O2/c1-35-26(34)20-9-7-19(8-10-20)22(16-25(32)33)23-13-15-29-27(31-23)36-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24;3-2(4,5)1(6)7/h2-15,22H,16-17H2,1H3,(H,28,30)(H,32,33);(H,6,7)
InChIKeyGOGIWMOTLZVJAO-UHFFFAOYSA-N
MW598.53 g/mol
LogP5.30
Rot. Bonds10

About 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70158474) has the molecular formula C29H25F3N4O7 and a molecular weight of 598.53 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70158474
Molecular FormulaC29H25F3N4O7
Molecular Weight598.53 g/mol
Exact Mass598.17
IUPAC Name3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24N4O5.C2HF3O2/c1-35-26(34)20-9-7-19(8-10-20)22(16-25(32)33)23-13-15-29-27(31-23)36-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24;3-2(4,5)1(6)7/h2-15,22H,16-17H2,1H3,(H,28,30)(H,32,33);(H,6,7)
InChIKeyGOGIWMOTLZVJAO-UHFFFAOYSA-N
XLogP5.30
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 70158474) is 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(C(CC(=O)O)c2ccnc(Oc3ccc(CNc4ccccn4)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GOGIWMOTLZVJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5.C2HF3O2/c1-35-26(34)20-9-7-19(8-10-20)22(16-25(32)33)23-13-15-29-27(31-23)36-21-11-5-18(6-12-21)17-30-24-4-2-3-14-28-24;3-2(4,5)1(6)7/h2-15,22H,16-17H2,1H3,(H,28,30)(H,32,33);(H,6,7).
What are the key properties of 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).