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

C27H32Cl2FN5O5 — CID 134450917

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

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone (PubChem CID 134450917) has the molecular formula C27H32Cl2FN5O5 and a molecular weight of 596.49 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]-2-[2-(2-hydroxyethoxy)ethoxy]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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone
• PubChem CID: 134450917
• Molecular Formula: C27H32Cl2FN5O5
• Molecular Weight: 596.49 g/mol
• Exact Mass: 595.18
• IUPAC Name: 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)COCCOCCO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H32Cl2FN5O5/c1-17(25-21(28)2-3-22(30)26(25)29)40-23-12-18(13-32-27(23)31)19-14-33-35(15-19)20-4-6-34(7-5-20)24(37)16-39-11-10-38-9-8-36/h2-3,12-15,17,20,36H,4-11,16H2,1H3,(H2,31,32)/t17-/m1/s1
• InChIKey: DEPXJNWWNNBGDA-QGZVFWFLSA-N
• XLogP: 4.30
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-[2-(2-hydroxyethoxy)ethoxy]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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone (CID 134450917) is 1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-[2-(2-hydroxyethoxy)ethoxy]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]-2-[2-(2-hydroxyethoxy)ethoxy]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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)COCCOCCO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone?

The InChIKey is DEPXJNWWNNBGDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O5/c1-17(25-21(28)2-3-22(30)26(25)29)40-23-12-18(13-32-27(23)31)19-14-33-35(15-19)20-4-6-34(7-5-20)24(37)16-39-11-10-38-9-8-36/h2-3,12-15,17,20,36H,4-11,16H2,1H3,(H2,31,32)/t17-/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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone?

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone has a molecular weight of 596.49 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-[2-(2-hydroxyethoxy)ethoxy]ethanone is sourced from PubChem (CID 134450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).