2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid

C26H29Cl2N5O4 — CID 138602595

About 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid

2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid (PubChem CID 138602595) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid
• PubChem CID: 138602595
• Molecular Formula: C26H29Cl2N5O4
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1ccc(NCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n1
• InChI: InChI=1S/C26H29Cl2N5O4/c27-18-11-29-12-19(28)22(18)23-17(24(37-32-23)16-1-2-16)14-36-26-7-4-25(5-8-26,6-9-26)15-30-20-3-10-33(31-20)13-21(34)35/h3,10-12,16H,1-2,4-9,13-15H2,(H,30,31)(H,34,35)
• InChIKey: LPZUOUFFLBGESV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 115.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid (CID 138602595) is 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n1.

What is the InChIKey of 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid?

The InChIKey is LPZUOUFFLBGESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c27-18-11-29-12-19(28)22(18)23-17(24(37-32-23)16-1-2-16)14-36-26-7-4-25(5-8-26,6-9-26)15-30-20-3-10-33(31-20)13-21(34)35/h3,10-12,16H,1-2,4-9,13-15H2,(H,30,31)(H,34,35).

What are the key properties of 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid?

2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid has a molecular weight of 546.46 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 138602595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).