2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid

C25H34N4O3S — CID 40779359

About 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 40779359) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 40779359
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1
• InChI: InChI=1S/C25H34N4O3S/c1-28-21(12-20(27-28)22-5-4-10-33-22)19-16-29-9-6-17(19)11-18(29)15-26-23(30)13-25(14-24(31)32)7-2-3-8-25/h4-5,10,12,17-19H,2-3,6-9,11,13-16H2,1H3,(H,26,30)(H,31,32)/t17-,18+,19-/m0/s1
• InChIKey: OOQQZCPVFCTMSU-OTWHNJEPSA-N
• XLogP: 3.87
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid (CID 40779359) is 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid is Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1.

What is the InChIKey of 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is OOQQZCPVFCTMSU-OTWHNJEPSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-28-21(12-20(27-28)22-5-4-10-33-22)19-16-29-9-6-17(19)11-18(29)15-26-23(30)13-25(14-24(31)32)7-2-3-8-25/h4-5,10,12,17-19H,2-3,6-9,11,13-16H2,1H3,(H,26,30)(H,31,32)/t17-,18+,19-/m0/s1.

What are the key properties of 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 470.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 40779359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).