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

C23H24Cl2FN5O2 — CID 126710572

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

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 126710572) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 126710572
• Molecular Formula: C23H24Cl2FN5O2
• Molecular Weight: 492.38 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)27)16-11-29-31(12-16)17-5-7-30(8-6-17)14(2)32/h3-4,9-13,17H,5-8H2,1-2H3,(H2,27,28)/t13-/m1/s1
• InChIKey: SFGPOPZTJDVQLK-CYBMUJFWSA-N
• XLogP: 5.30
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 126710572) is 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.

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

The InChIKey is SFGPOPZTJDVQLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)27)16-11-29-31(12-16)17-5-7-30(8-6-17)14(2)32/h3-4,9-13,17H,5-8H2,1-2H3,(H2,27,28)/t13-/m1/s1.

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

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 492.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126710572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).