2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid

C32H30F2N4O5 — CID 69497134

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69497134) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid
• PubChem CID: 69497134
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(C(=O)N3CCN(C)CC3)c2F)c1
• InChI: InChI=1S/C32H30F2N4O5/c1-19-9-10-24(32(40)41)25(15-19)43-30-28(34)26(31(39)38-13-11-37(2)12-14-38)27(33)29(36-30)42-23-8-4-7-22(17-23)21-6-3-5-20(16-21)18-35/h3-10,15-17H,11-14,18,35H2,1-2H3,(H,40,41)
• InChIKey: QPPUJKQIFNMHJN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69497134) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(C(=O)N3CCN(C)CC3)c2F)c1.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?

The InChIKey is QPPUJKQIFNMHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c1-19-9-10-24(32(40)41)25(15-19)43-30-28(34)26(31(39)38-13-11-37(2)12-14-38)27(33)29(36-30)42-23-8-4-7-22(17-23)21-6-3-5-20(16-21)18-35/h3-10,15-17H,11-14,18,35H2,1-2H3,(H,40,41).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 588.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69497134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).