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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Related Compounds

CID 11626560
CID 11626560
CID 11597571
CID 11597571
CID 56671814
CID 56671814
CID 73386634
CID 73386634
CID 72199381
CID 72199381
CID 76973766
CID 76973766
CID 11575401
CID 11575401
CID 11576617
CID 11576617
CID 11612136
CID 11612136
CID 11625675
CID 11625675
CID 11647759
CID 11647759
CID 11647760
CID 11647760

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).