2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol

C24H27Cl2FN4O2 — CID 24961124

IUPAC2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCc1ncc(-c2cnn(C3CCN(CCO)CC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H27Cl2FN4O2/c1-15-22(33-16(2)23-20(25)3-4-21(27)24(23)26)11-17(12-28-15)18-13-29-31(14-18)19-5-7-30(8-6-19)9-10-32/h3-4,11-14,16,19,32H,5-10H2,1-2H3
InChIKeyKCPQBVWDCSCADI-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol

2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol (PubChem CID 24961124) has the molecular formula C24H27Cl2FN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
PubChem CID24961124
Molecular FormulaC24H27Cl2FN4O2
Molecular Weight493.41 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCc1ncc(-c2cnn(C3CCN(CCO)CC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H27Cl2FN4O2/c1-15-22(33-16(2)23-20(25)3-4-21(27)24(23)26)11-17(12-28-15)18-13-29-31(14-18)19-5-7-30(8-6-19)9-10-32/h3-4,11-14,16,19,32H,5-10H2,1-2H3
InChIKeyKCPQBVWDCSCADI-UHFFFAOYSA-N
XLogP5.47
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol (CID 24961124) is 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol is Cc1ncc(-c2cnn(C3CCN(CCO)CC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The InChIKey is KCPQBVWDCSCADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O2/c1-15-22(33-16(2)23-20(25)3-4-21(27)24(23)26)11-17(12-28-15)18-13-29-31(14-18)19-5-7-30(8-6-19)9-10-32/h3-4,11-14,16,19,32H,5-10H2,1-2H3.
What are the key properties of 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol has a molecular weight of 493.41 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 24961124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).