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

C24H24Cl2F3N5O5 — CID 118383045

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383045) has the molecular formula C24H24Cl2F3N5O5 and a molecular weight of 590.39 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383045
• Molecular Formula: C24H24Cl2F3N5O5
• Molecular Weight: 590.39 g/mol
• Exact Mass: 589.11
• IUPAC Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C1CC[C@@H](CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)N1
• InChI: InChI=1S/C24H24Cl2F3N5O5/c25-16-8-30-9-17(26)20(16)18(35)11-33(10-13-3-6-19(36)32-13)22(37)15-7-31-34(21(15)24(27,28)29)14-4-1-12(2-5-14)23(38)39/h7-9,12-14H,1-6,10-11H2,(H,32,36)(H,38,39)/t12?,13-,14?/m0/s1
• InChIKey: QRLPLQDCNRMIIJ-MOKVOYLWSA-N
• XLogP: 4.02
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.39
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383045) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C1CC[C@@H](CN(CC(=O)c2c(Cl)cncc2Cl)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)N1.

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

The InChIKey is QRLPLQDCNRMIIJ-MOKVOYLWSA-N. The full InChI is InChI=1S/C24H24Cl2F3N5O5/c25-16-8-30-9-17(26)20(16)18(35)11-33(10-13-3-6-19(36)32-13)22(37)15-7-31-34(21(15)24(27,28)29)14-4-1-12(2-5-14)23(38)39/h7-9,12-14H,1-6,10-11H2,(H,32,36)(H,38,39)/t12?,13-,14?/m0/s1.

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 590.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).