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

C24H27Cl2FN6O2 — CID 86269797

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

3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 86269797) has the molecular formula C24H27Cl2FN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 86269797
• Molecular Formula: C24H27Cl2FN6O2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)CCN)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H27Cl2FN6O2/c1-14(22-18(25)2-3-19(27)23(22)26)35-20-10-15(11-30-24(20)29)16-12-31-33(13-16)17-5-8-32(9-6-17)21(34)4-7-28/h2-3,10-14,17H,4-9,28H2,1H3,(H2,29,30)
• InChIKey: VXKVSUHZSJZBDQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 86269797) is 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CCN)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one?

The InChIKey is VXKVSUHZSJZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN6O2/c1-14(22-18(25)2-3-19(27)23(22)26)35-20-10-15(11-30-24(20)29)16-12-31-33(13-16)17-5-8-32(9-6-17)21(34)4-7-28/h2-3,10-14,17H,4-9,28H2,1H3,(H2,29,30).

What are the key properties of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one?

3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 521.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86269797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).