[4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C38H48FN5O5 — CID 162781161

About [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 162781161) has the molecular formula C38H48FN5O5 and a molecular weight of 673.83 g/mol. Its IUPAC name is [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 162781161
• Molecular Formula: C38H48FN5O5
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.36
• IUPAC Name: [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(Cc4c(-c5cnn(C(C)C)c5)ccnc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1F
• InChI: InChI=1S/C38H48FN5O5/c1-24(2)44-21-26(20-41-44)30-10-17-40-34(42-35(46)25-4-7-29(8-5-25)49-36(47)43-22-28(45)23-43)31(30)19-37-11-14-38(15-12-37,16-13-37)27-6-9-33(48-3)32(39)18-27/h6,9-10,17-18,20-21,24-25,28-29,45H,4-5,7-8,11-16,19,22-23H2,1-3H3,(H,40,42,46)
• InChIKey: LSBKKKAOPLPMBR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 162781161) is [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(Cc4c(-c5cnn(C(C)C)c5)ccnc4NC(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)(CC2)CC3)cc1F.

What is the InChIKey of [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is LSBKKKAOPLPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN5O5/c1-24(2)44-21-26(20-41-44)30-10-17-40-34(42-35(46)25-4-7-29(8-5-25)49-36(47)43-22-28(45)23-43)31(30)19-37-11-14-38(15-12-37,16-13-37)27-6-9-33(48-3)32(39)18-27/h6,9-10,17-18,20-21,24-25,28-29,45H,4-5,7-8,11-16,19,22-23H2,1-3H3,(H,40,42,46).

What are the key properties of [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 673.83 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[4-(3-fluoro-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 162781161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).