4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol

C22H23Cl2FN4O3 — CID 11576617

IUPAC4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol
SMILESCC(Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O3/c1-13(19-16(23)2-3-17(25)20(19)24)32-18-8-14(9-27-21(18)26)15-10-28-29(11-15)12-22(30)4-6-31-7-5-22/h2-3,8-11,13,30H,4-7,12H2,1H3,(H2,26,27)
InChIKeyVHPWHKHEMDSMHE-UHFFFAOYSA-N
MW481.36 g/mol
LogP4.65
Rot. Bonds6

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

4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol (PubChem CID 11576617) has the molecular formula C22H23Cl2FN4O3 and a molecular weight of 481.36 g/mol. Its IUPAC name is 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol
PubChem CID11576617
Molecular FormulaC22H23Cl2FN4O3
Molecular Weight481.36 g/mol
Exact Mass480.11
IUPAC Name4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol
SMILESCC(Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O3/c1-13(19-16(23)2-3-17(25)20(19)24)32-18-8-14(9-27-21(18)26)15-10-28-29(11-15)12-22(30)4-6-31-7-5-22/h2-3,8-11,13,30H,4-7,12H2,1H3,(H2,26,27)
InChIKeyVHPWHKHEMDSMHE-UHFFFAOYSA-N
XLogP4.65
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol (CID 11576617) is 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol is CC(Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol?
The InChIKey is VHPWHKHEMDSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O3/c1-13(19-16(23)2-3-17(25)20(19)24)32-18-8-14(9-27-21(18)26)15-10-28-29(11-15)12-22(30)4-6-31-7-5-22/h2-3,8-11,13,30H,4-7,12H2,1H3,(H2,26,27).
What are the key properties of 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol?
4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol has a molecular weight of 481.36 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 11576617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).