1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C24H28Cl2FN7O2 — CID 11599079

IUPAC1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H28Cl2FN7O2/c1-14(21-17(25)4-5-18(27)22(21)26)36-24-23(28)29-11-19(31-24)15-10-30-34(12-15)16-6-8-33(9-7-16)20(35)13-32(2)3/h4-5,10-12,14,16H,6-9,13H2,1-3H3,(H2,28,29)/t14-/m1/s1
InChIKeyXPUXHXOFUXBVBM-CQSZACIVSA-N
MW536.44 g/mol
LogP4.23
Rot. Bonds7

About 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11599079) has the molecular formula C24H28Cl2FN7O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID11599079
Molecular FormulaC24H28Cl2FN7O2
Molecular Weight536.44 g/mol
Exact Mass535.17
IUPAC Name1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H28Cl2FN7O2/c1-14(21-17(25)4-5-18(27)22(21)26)36-24-23(28)29-11-19(31-24)15-10-30-34(12-15)16-6-8-33(9-7-16)20(35)13-32(2)3/h4-5,10-12,14,16H,6-9,13H2,1-3H3,(H2,28,29)/t14-/m1/s1
InChIKeyXPUXHXOFUXBVBM-CQSZACIVSA-N
XLogP4.23
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 11599079) is 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)CN(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is XPUXHXOFUXBVBM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28Cl2FN7O2/c1-14(21-17(25)4-5-18(27)22(21)26)36-24-23(28)29-11-19(31-24)15-10-30-34(12-15)16-6-8-33(9-7-16)20(35)13-32(2)3/h4-5,10-12,14,16H,6-9,13H2,1-3H3,(H2,28,29)/t14-/m1/s1.
What are the key properties of 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 536.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11599079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).