[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C29H28Cl2FN5O2 — CID 155041897

About [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 155041897) has the molecular formula C29H28Cl2FN5O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 155041897
• Molecular Formula: C29H28Cl2FN5O2
• Molecular Weight: 568.48 g/mol
• Exact Mass: 567.16
• IUPAC Name: [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(/C(F)=C/c3[nH]nc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2)CC(C)N1
• InChI: InChI=1S/C29H28Cl2FN5O2/c1-16-14-37(15-17(2)34-16)29(38)20-6-4-19(5-7-20)25(32)11-27-22-10-21(8-9-26(22)35-36-27)39-18(3)28-23(30)12-33-13-24(28)31/h4-13,16-18,34H,14-15H2,1-3H3,(H,35,36)/b25-11-/t16?,17?,18-/m1/s1
• InChIKey: JATIVSMYACJVAQ-SYWCYIELSA-N
• XLogP: 6.69
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 155041897) is [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(/C(F)=C/c3[nH]nc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2)CC(C)N1.

What is the InChIKey of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is JATIVSMYACJVAQ-SYWCYIELSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O2/c1-16-14-37(15-17(2)34-16)29(38)20-6-4-19(5-7-20)25(32)11-27-22-10-21(8-9-26(22)35-36-27)39-18(3)28-23(30)12-33-13-24(28)31/h4-13,16-18,34H,14-15H2,1-3H3,(H,35,36)/b25-11-/t16?,17?,18-/m1/s1.

What are the key properties of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 568.48 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 155041897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).