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

C28H29Cl2FN6O2 — CID 134593738

IUPAC2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H29Cl2FN6O2/c1-18(28-23(29)15-32-16-24(28)30)39-21-4-5-26-22(12-21)27(35-34-26)13-25(31)19-2-3-20(33-14-19)17-37-8-6-36(7-9-37)10-11-38/h2-5,12-16,18,38H,6-11,17H2,1H3,(H,34,35)/b25-13-/t18-/m1/s1
InChIKeyUIRBXRTZYQWLPO-BMLZXRGUSA-N
MW571.48 g/mol
LogP5.38
Rot. Bonds9

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

2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 134593738) has the molecular formula C28H29Cl2FN6O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
PubChem CID134593738
Molecular FormulaC28H29Cl2FN6O2
Molecular Weight571.48 g/mol
Exact Mass570.17
IUPAC Name2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H29Cl2FN6O2/c1-18(28-23(29)15-32-16-24(28)30)39-21-4-5-26-22(12-21)27(35-34-26)13-25(31)19-2-3-20(33-14-19)17-37-8-6-36(7-9-37)10-11-38/h2-5,12-16,18,38H,6-11,17H2,1H3,(H,34,35)/b25-13-/t18-/m1/s1
InChIKeyUIRBXRTZYQWLPO-BMLZXRGUSA-N
XLogP5.38
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 134593738) is 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is UIRBXRTZYQWLPO-BMLZXRGUSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O2/c1-18(28-23(29)15-32-16-24(28)30)39-21-4-5-26-22(12-21)27(35-34-26)13-25(31)19-2-3-20(33-14-19)17-37-8-6-36(7-9-37)10-11-38/h2-5,12-16,18,38H,6-11,17H2,1H3,(H,34,35)/b25-13-/t18-/m1/s1.
What are the key properties of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 571.48 g/mol, XLogP of 5.38, 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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134593738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).