4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C27H31Cl3N4O5 — CID 118383022

About 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383022) has the molecular formula C27H31Cl3N4O5 and a molecular weight of 597.93 g/mol. Its IUPAC name is 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383022
• Molecular Formula: C27H31Cl3N4O5
• Molecular Weight: 597.93 g/mol
• Exact Mass: 596.14
• IUPAC Name: 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC12CCC(CN(CC(=O)c3c(Cl)cncc3Cl)C(=O)c3cnn(C4CCC(C)(C(=O)O)CC4)c3Cl)(CC1)O2
• InChI: InChI=1S/C27H31Cl3N4O5/c1-25(24(37)38)5-3-16(4-6-25)34-22(30)17(11-32-34)23(36)33(15-27-9-7-26(2,39-27)8-10-27)14-20(35)21-18(28)12-31-13-19(21)29/h11-13,16H,3-10,14-15H2,1-2H3,(H,37,38)
• InChIKey: KNWMHVXEMAWPHH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383022) is 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC12CCC(CN(CC(=O)c3c(Cl)cncc3Cl)C(=O)c3cnn(C4CCC(C)(C(=O)O)CC4)c3Cl)(CC1)O2.

What is the InChIKey of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is KNWMHVXEMAWPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N4O5/c1-25(24(37)38)5-3-16(4-6-25)34-22(30)17(11-32-34)23(36)33(15-27-9-7-26(2,39-27)8-10-27)14-20(35)21-18(28)12-31-13-19(21)29/h11-13,16H,3-10,14-15H2,1-2H3,(H,37,38).

What are the key properties of 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 597.93 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).