1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C29H22F6N4O5 — CID 46897231

About 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897231) has the molecular formula C29H22F6N4O5 and a molecular weight of 620.51 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 46897231
• Molecular Formula: C29H22F6N4O5
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.15
• IUPAC Name: 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: COC(=O)N1CC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C29H22F6N4O5/c1-43-27(42)38-13-18(14-38)17-10-8-16(9-11-17)15-44-24-19(4-2-5-21(24)28(30,31)32)22-6-3-7-23(37-22)39-25(29(33,34)35)20(12-36-39)26(40)41/h2-12,18H,13-15H2,1H3,(H,40,41)
• InChIKey: GMEBLVWTTQRURT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897231) is 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)C1.

What is the InChIKey of 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is GMEBLVWTTQRURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O5/c1-43-27(42)38-13-18(14-38)17-10-8-16(9-11-17)15-44-24-19(4-2-5-21(24)28(30,31)32)22-6-3-7-23(37-22)39-25(29(33,34)35)20(12-36-39)26(40)41/h2-12,18H,13-15H2,1H3,(H,40,41).

What are the key properties of 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 620.51 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[4-(1-methoxycarbonylazetidin-3-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46897231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).