2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid

C28H27Cl2FN6O3 — CID 134593609

About 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 134593609) has the molecular formula C28H27Cl2FN6O3 and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 134593609
• Molecular Formula: C28H27Cl2FN6O3
• Molecular Weight: 585.47 g/mol
• Exact Mass: 584.15
• IUPAC Name: 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• SMILES: CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CC(=O)O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H27Cl2FN6O3/c1-17(28-22(29)13-32-14-23(28)30)40-20-4-5-25-21(10-20)26(35-34-25)11-24(31)18-2-3-19(33-12-18)15-36-6-8-37(9-7-36)16-27(38)39/h2-5,10-14,17H,6-9,15-16H2,1H3,(H,34,35)(H,38,39)/b24-11-
• InChIKey: POOVIPKBQSZODT-MYKKPKGFSA-N
• XLogP: 5.47
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (CID 134593609) is 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CC(=O)O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid?

The InChIKey is POOVIPKBQSZODT-MYKKPKGFSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O3/c1-17(28-22(29)13-32-14-23(28)30)40-20-4-5-25-21(10-20)26(35-34-25)11-24(31)18-2-3-19(33-12-18)15-36-6-8-37(9-7-36)16-27(38)39/h2-5,10-14,17H,6-9,15-16H2,1H3,(H,34,35)(H,38,39)/b24-11-.

What are the key properties of 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid?

2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 585.47 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 134593609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).