(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride

C28H34Cl2F2N4O4 — CID 69497009

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride (PubChem CID 69497009) has the molecular formula C28H34Cl2F2N4O4 and a molecular weight of 599.51 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride
• PubChem CID: 69497009
• Molecular Formula: C28H34Cl2F2N4O4
• Molecular Weight: 599.51 g/mol
• Exact Mass: 598.19
• IUPAC Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride
• SMILES: CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)c(N2CCN(C)CC2)c1F)C(=O)O.Cl.Cl
• InChI: InChI=1S/C28H32F2N4O4.2ClH/c1-4-22(28(35)36)38-27-24(30)25(34-10-8-33(3)9-11-34)23(29)26(32-27)37-21-13-17(2)12-20(15-21)19-7-5-6-18(14-19)16-31;;/h5-7,12-15,22H,4,8-11,16,31H2,1-3H3,(H,35,36);2*1H/t22-;;/m1../s1
• InChIKey: HWWHXMXDVHEBAJ-GJICFQLNSA-N
• XLogP: 5.42
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	5.42
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-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride?

The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride (CID 69497009) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride.

What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride?

The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride is CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)c(N2CCN(C)CC2)c1F)C(=O)O.Cl.Cl.

What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride?

The InChIKey is HWWHXMXDVHEBAJ-GJICFQLNSA-N. The full InChI is InChI=1S/C28H32F2N4O4.2ClH/c1-4-22(28(35)36)38-27-24(30)25(34-10-8-33(3)9-11-34)23(29)26(32-27)37-21-13-17(2)12-20(15-21)19-7-5-6-18(14-19)16-31;;/h5-7,12-15,22H,4,8-11,16,31H2,1-3H3,(H,35,36);2*1H/t22-;;/m1../s1.

What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride?

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride has a molecular weight of 599.51 g/mol, XLogP of 5.42, 9 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-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride is sourced from PubChem (CID 69497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).