3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C26H21F3N4O4 — CID 18353257

About 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 18353257) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 18353257
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: O=C(O)CC(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
• InChI: InChI=1S/C26H21F3N4O4/c27-26(28,29)37-20-5-3-4-18(14-20)21(15-24(34)35)22-11-13-31-25(33-22)36-19-9-7-17(8-10-19)16-32-23-6-1-2-12-30-23/h1-14,21H,15-16H2,(H,30,32)(H,34,35)
• InChIKey: KERMGZDRMPJHBV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 18353257) is 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CC(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.

What is the InChIKey of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is KERMGZDRMPJHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-26(28,29)37-20-5-3-4-18(14-20)21(15-24(34)35)22-11-13-31-25(33-22)36-19-9-7-17(8-10-19)16-32-23-6-1-2-12-30-23/h1-14,21H,15-16H2,(H,30,32)(H,34,35).

What are the key properties of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 510.47 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 18353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).