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

C28H28Cl2FN5O2 — CID 134593577

IUPAC[1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(CO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2FN5O2/c1-17(27-23(29)13-32-14-24(27)30)38-21-4-5-26-22(11-21)28(35-34-26)25(31)10-19-2-3-20(33-12-19)15-36-8-6-18(16-37)7-9-36/h2-5,10-14,17-18,37H,6-9,15-16H2,1H3,(H,34,35)/b25-10-
InChIKeyZXBZHACDHQDOMN-MRUKODCESA-N
MW556.47 g/mol
LogP6.47
Rot. Bonds8

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

[1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol (PubChem CID 134593577) has the molecular formula C28H28Cl2FN5O2 and a molecular weight of 556.47 g/mol. Its IUPAC name is [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol
PubChem CID134593577
Molecular FormulaC28H28Cl2FN5O2
Molecular Weight556.47 g/mol
Exact Mass555.16
IUPAC Name[1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(CO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2FN5O2/c1-17(27-23(29)13-32-14-24(27)30)38-21-4-5-26-22(11-21)28(35-34-26)25(31)10-19-2-3-20(33-12-19)15-36-8-6-18(16-37)7-9-36/h2-5,10-14,17-18,37H,6-9,15-16H2,1H3,(H,34,35)/b25-10-
InChIKeyZXBZHACDHQDOMN-MRUKODCESA-N
XLogP6.47
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol (CID 134593577) is [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(CO)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol?
The InChIKey is ZXBZHACDHQDOMN-MRUKODCESA-N. The full InChI is InChI=1S/C28H28Cl2FN5O2/c1-17(27-23(29)13-32-14-24(27)30)38-21-4-5-26-22(11-21)28(35-34-26)25(31)10-19-2-3-20(33-12-19)15-36-8-6-18(16-37)7-9-36/h2-5,10-14,17-18,37H,6-9,15-16H2,1H3,(H,34,35)/b25-10-.
What are the key properties of [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol?
[1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol has a molecular weight of 556.47 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 134593577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).