2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C27H29F3N4O4 — CID 174555963

About 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 174555963) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 174555963
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: NCc1ccc(C(Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)ncn2)C(F)(F)F)c(OC2CCCC2)c1
• InChI: InChI=1S/C27H29F3N4O4/c28-27(29,30)25(20-10-7-17(14-31)12-23(20)37-19-3-1-2-4-19)38-24-13-22(33-15-34-24)18-8-5-16(6-9-18)11-21(32)26(35)36/h5-10,12-13,15,19,21,25H,1-4,11,14,31-32H2,(H,35,36)
• InChIKey: FSAPCYITPXZJKG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 133.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 174555963) is 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is NCc1ccc(C(Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)ncn2)C(F)(F)F)c(OC2CCCC2)c1.

What is the InChIKey of 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is FSAPCYITPXZJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)25(20-10-7-17(14-31)12-23(20)37-19-3-1-2-4-19)38-24-13-22(33-15-34-24)18-8-5-16(6-9-18)11-21(32)26(35)36/h5-10,12-13,15,19,21,25H,1-4,11,14,31-32H2,(H,35,36).

What are the key properties of 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 530.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[6-[1-[4-(aminomethyl)-2-cyclopentyloxyphenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 174555963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).