methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate

C29H22F6N4O6 — CID 122512611

About methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate

methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate (PubChem CID 122512611) has the molecular formula C29H22F6N4O6 and a molecular weight of 636.51 g/mol. Its IUPAC name is methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate
• PubChem CID: 122512611
• Molecular Formula: C29H22F6N4O6
• Molecular Weight: 636.51 g/mol
• Exact Mass: 636.14
• IUPAC Name: methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(c2ccc(COc3c(-c4cccc(-n5ncc(OC(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C29H22F6N4O6/c1-43-26(40)38-13-18(14-38)17-10-8-16(9-11-17)15-44-24-19(4-2-5-20(24)28(30,31)32)21-6-3-7-23(37-21)39-25(29(33,34)35)22(12-36-39)45-27(41)42/h2-12,18H,13-15H2,1H3,(H,41,42)
• InChIKey: BRMIENPOQJCDOO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.51
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate (CID 122512611) is methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate is COC(=O)N1CC(c2ccc(COc3c(-c4cccc(-n5ncc(OC(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)C1.

What is the InChIKey of methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate?

The InChIKey is BRMIENPOQJCDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O6/c1-43-26(40)38-13-18(14-38)17-10-8-16(9-11-17)15-44-24-19(4-2-5-20(24)28(30,31)32)21-6-3-7-23(37-21)39-25(29(33,34)35)22(12-36-39)45-27(41)42/h2-12,18H,13-15H2,1H3,(H,41,42).

What are the key properties of methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate?

methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate has a molecular weight of 636.51 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[2-[6-[4-carboxyoxy-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-6-(trifluoromethyl)phenoxy]methyl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 122512611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).