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

C23H24Cl2FN5O3 — CID 11497107

IUPAC1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O3/c1-13(21-17(24)2-3-18(26)22(21)25)34-19-8-14(9-28-23(19)27)15-10-29-31(11-15)16-4-6-30(7-5-16)20(33)12-32/h2-3,8-11,13,16,32H,4-7,12H2,1H3,(H2,27,28)
InChIKeyZGYNYCBQFKXKGY-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.27
Rot. Bonds6

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 11497107) has the molecular formula C23H24Cl2FN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID11497107
Molecular FormulaC23H24Cl2FN5O3
Molecular Weight508.38 g/mol
Exact Mass507.12
IUPAC Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O3/c1-13(21-17(24)2-3-18(26)22(21)25)34-19-8-14(9-28-23(19)27)15-10-29-31(11-15)16-4-6-30(7-5-16)20(33)12-32/h2-3,8-11,13,16,32H,4-7,12H2,1H3,(H2,27,28)
InChIKeyZGYNYCBQFKXKGY-UHFFFAOYSA-N
XLogP4.27
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.27
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 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (CID 11497107) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is ZGYNYCBQFKXKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O3/c1-13(21-17(24)2-3-18(26)22(21)25)34-19-8-14(9-28-23(19)27)15-10-29-31(11-15)16-4-6-30(7-5-16)20(33)12-32/h2-3,8-11,13,16,32H,4-7,12H2,1H3,(H2,27,28).
What are the key properties of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 508.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 11497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).