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

C23H27Cl2FN6O3S — CID 86270489

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

2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide (PubChem CID 86270489) has the molecular formula C23H27Cl2FN6O3S and a molecular weight of 557.48 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide
• PubChem CID: 86270489
• Molecular Formula: C23H27Cl2FN6O3S
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(CCS(N)(=O)=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H27Cl2FN6O3S/c1-14(21-18(24)2-3-19(26)22(21)25)35-20-10-15(11-29-23(20)27)16-12-30-32(13-16)17-4-6-31(7-5-17)8-9-36(28,33)34/h2-3,10-14,17H,4-9H2,1H3,(H2,27,29)(H2,28,33,34)/t14-/m1/s1
• InChIKey: ATTBVULSEIYDBN-CQSZACIVSA-N
• XLogP: 4.04
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide (CID 86270489) is 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide.

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

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

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

The InChIKey is ATTBVULSEIYDBN-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27Cl2FN6O3S/c1-14(21-18(24)2-3-19(26)22(21)25)35-20-10-15(11-29-23(20)27)16-12-30-32(13-16)17-4-6-31(7-5-17)8-9-36(28,33)34/h2-3,10-14,17H,4-9H2,1H3,(H2,27,29)(H2,28,33,34)/t14-/m1/s1.

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

2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide has a molecular weight of 557.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 86270489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).