3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid

C24H17Cl2F5N4O4 — CID 118392421

About 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid

3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid (PubChem CID 118392421) has the molecular formula C24H17Cl2F5N4O4 and a molecular weight of 591.32 g/mol. Its IUPAC name is 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid
• PubChem CID: 118392421
• Molecular Formula: C24H17Cl2F5N4O4
• Molecular Weight: 591.32 g/mol
• Exact Mass: 590.05
• IUPAC Name: 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid
• SMILES: O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn(C2CC(F)(C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C24H17Cl2F5N4O4/c25-16-8-32-9-17(26)19(16)18(36)11-34(10-12-1-3-13(27)4-2-12)21(37)15-7-33-35(20(15)24(29,30)31)14-5-23(28,6-14)22(38)39/h1-4,7-9,14H,5-6,10-11H2,(H,38,39)
• InChIKey: ADNYNTGMNVAPPI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.32
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid (CID 118392421) is 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid is O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn(C2CC(F)(C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl.

What is the InChIKey of 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid?

The InChIKey is ADNYNTGMNVAPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F5N4O4/c25-16-8-32-9-17(26)19(16)18(36)11-34(10-12-1-3-13(27)4-2-12)21(37)15-7-33-35(20(15)24(29,30)31)14-5-23(28,6-14)22(38)39/h1-4,7-9,14H,5-6,10-11H2,(H,38,39).

What are the key properties of 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid?

3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid has a molecular weight of 591.32 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 118392421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).