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

C27H26Cl2FN5O2 — CID 134593816

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)14-31-15-22(27)29)36-19-4-5-24-20(11-19)25(34-33-24)12-23(30)17-3-6-26(32-13-17)37-18-7-9-35(2)10-8-18/h3-6,11-16,18H,7-10H2,1-2H3,(H,33,34)/b23-12-/t16-/m1/s1
InChIKeyDQDUVCFTSJSMOC-HNEZCVDCSA-N
MW542.44 g/mol
LogP6.74
Rot. Bonds7

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593816) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593816
Molecular FormulaC27H26Cl2FN5O2
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)14-31-15-22(27)29)36-19-4-5-24-20(11-19)25(34-33-24)12-23(30)17-3-6-26(32-13-17)37-18-7-9-35(2)10-8-18/h3-6,11-16,18H,7-10H2,1-2H3,(H,33,34)/b23-12-/t16-/m1/s1
InChIKeyDQDUVCFTSJSMOC-HNEZCVDCSA-N
XLogP6.74
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole (CID 134593816) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCN(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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is DQDUVCFTSJSMOC-HNEZCVDCSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)14-31-15-22(27)29)36-19-4-5-24-20(11-19)25(34-33-24)12-23(30)17-3-6-26(32-13-17)37-18-7-9-35(2)10-8-18/h3-6,11-16,18H,7-10H2,1-2H3,(H,33,34)/b23-12-/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 542.44 g/mol, XLogP of 6.74, 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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).