2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C30H34Cl2FN5O3 — CID 169429073

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 169429073) has the molecular formula C30H34Cl2FN5O3 and a molecular weight of 602.54 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 169429073
• Molecular Formula: C30H34Cl2FN5O3
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1CCC(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC(F)C1
• InChI: InChI=1S/C30H34Cl2FN5O3/c1-37-5-4-21(13-25(33)18-37)30-34-15-26(16-35-30)41-28-9-20(17-38-6-2-19(3-7-38)10-29(39)40)8-27(36-28)22-11-23(31)14-24(32)12-22/h8-9,11-12,14-16,19,21,25H,2-7,10,13,17-18H2,1H3,(H,39,40)
• InChIKey: QXJWQKDDSIMBKQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 169429073) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CCC(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC(F)C1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is QXJWQKDDSIMBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O3/c1-37-5-4-21(13-25(33)18-37)30-34-15-26(16-35-30)41-28-9-20(17-38-6-2-19(3-7-38)10-29(39)40)8-27(36-28)22-11-23(31)14-24(32)12-22/h8-9,11-12,14-16,19,21,25H,2-7,10,13,17-18H2,1H3,(H,39,40).

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 602.54 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-fluoro-1-methylazepan-4-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 169429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).