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

C29H32ClFN6O2 — CID 135298095

IUPAC2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1
InChIInChI=1S/C29H32ClFN6O2/c1-19-15-32-17-25(30)29(19)20(2)39-23-5-6-27-24(13-23)28(35-34-27)14-26(31)21-3-4-22(33-16-21)18-37-9-7-36(8-10-37)11-12-38/h3-6,13-17,20,38H,7-12,18H2,1-2H3,(H,34,35)/b26-14-/t20-/m1/s1
InChIKeyVHKPQWOEHRJYIN-QVISHHADSA-N
MW551.07 g/mol
LogP5.03
Rot. Bonds9

About 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 135298095) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
PubChem CID135298095
Molecular FormulaC29H32ClFN6O2
Molecular Weight551.07 g/mol
Exact Mass550.23
IUPAC Name2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1
InChIInChI=1S/C29H32ClFN6O2/c1-19-15-32-17-25(30)29(19)20(2)39-23-5-6-27-24(13-23)28(35-34-27)14-26(31)21-3-4-22(33-16-21)18-37-9-7-36(8-10-37)11-12-38/h3-6,13-17,20,38H,7-12,18H2,1-2H3,(H,34,35)/b26-14-/t20-/m1/s1
InChIKeyVHKPQWOEHRJYIN-QVISHHADSA-N
XLogP5.03
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 135298095) is 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-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-chloro-5-methyl-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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCN(CCO)CC4)nc3)c2c1.
What is the InChIKey of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is VHKPQWOEHRJYIN-QVISHHADSA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-19-15-32-17-25(30)29(19)20(2)39-23-5-6-27-24(13-23)28(35-34-27)14-26(31)21-3-4-22(33-16-21)18-37-9-7-36(8-10-37)11-12-38/h3-6,13-17,20,38H,7-12,18H2,1-2H3,(H,34,35)/b26-14-/t20-/m1/s1.
What are the key properties of 2-[4-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 551.07 g/mol, XLogP of 5.03, 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-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 135298095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).