2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid

C38H48FN3O4 — CID 146510672

About 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid

2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid (PubChem CID 146510672) has the molecular formula C38H48FN3O4 and a molecular weight of 629.82 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid
• PubChem CID: 146510672
• Molecular Formula: C38H48FN3O4
• Molecular Weight: 629.82 g/mol
• Exact Mass: 629.36
• IUPAC Name: 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(=O)O)CC4)c4cccc(-c5cnn(C(C)C)c5)c4F)(CC2)CC3)cc1C
• InChI: InChI=1S/C38H48FN3O4/c1-25(2)42-23-29(22-40-42)31-6-5-7-32(35(31)39)41(36(45)28-10-8-27(9-11-28)21-34(43)44)24-37-14-17-38(18-15-37,19-16-37)30-12-13-33(46-4)26(3)20-30/h5-7,12-13,20,22-23,25,27-28H,8-11,14-19,21,24H2,1-4H3,(H,43,44)
• InChIKey: DDKPMZFEGIJXPR-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid (CID 146510672) is 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid is COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(=O)O)CC4)c4cccc(-c5cnn(C(C)C)c5)c4F)(CC2)CC3)cc1C.

What is the InChIKey of 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The InChIKey is DDKPMZFEGIJXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN3O4/c1-25(2)42-23-29(22-40-42)31-6-5-7-32(35(31)39)41(36(45)28-10-8-27(9-11-28)21-34(43)44)24-37-14-17-38(18-15-37,19-16-37)30-12-13-33(46-4)26(3)20-30/h5-7,12-13,20,22-23,25,27-28H,8-11,14-19,21,24H2,1-4H3,(H,43,44).

What are the key properties of 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid has a molecular weight of 629.82 g/mol, XLogP of 8.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146510672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).