5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole

C27H27Cl2FN6O — CID 134593674

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2FN6O/c1-17(27-22(28)14-31-15-23(27)29)37-20-5-6-25-21(11-20)26(34-33-25)12-24(30)18-3-4-19(32-13-18)16-36-9-7-35(2)8-10-36/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t17-/m1/s1
InChIKeyCFPIIVLWGVNUJC-SAMUYDCASA-N
MW541.46 g/mol
LogP6.01
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593674) has the molecular formula C27H27Cl2FN6O and a molecular weight of 541.46 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593674
Molecular FormulaC27H27Cl2FN6O
Molecular Weight541.46 g/mol
Exact Mass540.16
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2FN6O/c1-17(27-22(28)14-31-15-23(27)29)37-20-5-6-25-21(11-20)26(34-33-25)12-24(30)18-3-4-19(32-13-18)16-36-9-7-35(2)8-10-36/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t17-/m1/s1
InChIKeyCFPIIVLWGVNUJC-SAMUYDCASA-N
XLogP6.01
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole 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 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole (CID 134593674) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is CFPIIVLWGVNUJC-SAMUYDCASA-N. The full InChI is InChI=1S/C27H27Cl2FN6O/c1-17(27-22(28)14-31-15-23(27)29)37-20-5-6-25-21(11-20)26(34-33-25)12-24(30)18-3-4-19(32-13-18)16-36-9-7-35(2)8-10-36/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 541.46 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).