(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid

C29H31F2N3O6 — CID 69497058

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid (PubChem CID 69497058) has the molecular formula C29H31F2N3O6 and a molecular weight of 555.58 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid
• PubChem CID: 69497058
• Molecular Formula: C29H31F2N3O6
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.22
• IUPAC Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid
• SMILES: CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)c(CC(=O)N2CCOCC2)c1F)C(=O)O
• InChI: InChI=1S/C29H31F2N3O6/c1-3-23(29(36)37)40-28-26(31)22(15-24(35)34-7-9-38-10-8-34)25(30)27(33-28)39-21-12-17(2)11-20(14-21)19-6-4-5-18(13-19)16-32/h4-6,11-14,23H,3,7-10,15-16,32H2,1-2H3,(H,36,37)/t23-/m1/s1
• InChIKey: JOTQCKXZUJUZIX-HSZRJFAPSA-N
• XLogP: 4.23
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid?

The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid (CID 69497058) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid?

The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid is CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)c(CC(=O)N2CCOCC2)c1F)C(=O)O.

What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid?

The InChIKey is JOTQCKXZUJUZIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F2N3O6/c1-3-23(29(36)37)40-28-26(31)22(15-24(35)34-7-9-38-10-8-34)25(30)27(33-28)39-21-12-17(2)11-20(14-21)19-6-4-5-18(13-19)16-32/h4-6,11-14,23H,3,7-10,15-16,32H2,1-2H3,(H,36,37)/t23-/m1/s1.

What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid?

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid has a molecular weight of 555.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69497058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).