2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid

C37H47FN4O4 — CID 146510759

About 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid

2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid (PubChem CID 146510759) has the molecular formula C37H47FN4O4 and a molecular weight of 630.81 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid
• PubChem CID: 146510759
• Molecular Formula: C37H47FN4O4
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.36
• IUPAC Name: 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[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)c4cc(-c5cnn(C(C)C)c5)c(F)cn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C37H47FN4O4/c1-24(2)42-22-28(20-40-42)30-19-33(39-21-31(30)38)41(35(45)27-7-5-26(6-8-27)18-34(43)44)23-36-11-14-37(15-12-36,16-13-36)29-9-10-32(46-4)25(3)17-29/h9-10,17,19-22,24,26-27H,5-8,11-16,18,23H2,1-4H3,(H,43,44)
• InChIKey: OXPWCHQFISWJMS-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid (CID 146510759) is 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[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)c4cc(-c5cnn(C(C)C)c5)c(F)cn4)(CC2)CC3)cc1C.

What is the InChIKey of 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The InChIKey is OXPWCHQFISWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN4O4/c1-24(2)42-22-28(20-40-42)30-19-33(39-21-31(30)38)41(35(45)27-7-5-26(6-8-27)18-34(43)44)23-36-11-14-37(15-12-36,16-13-36)29-9-10-32(46-4)25(3)17-29/h9-10,17,19-22,24,26-27H,5-8,11-16,18,23H2,1-4H3,(H,43,44).

What are the key properties of 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid?

2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid has a molecular weight of 630.81 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146510759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).