3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

C23H25Cl2F2N5O — CID 155549513

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 155549513) has the molecular formula C23H25Cl2F2N5O and a molecular weight of 495.39 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 155549513
• Molecular Formula: C23H25Cl2F2N5O
• Molecular Weight: 495.39 g/mol
• Exact Mass: 494.14
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(CC[18F])CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H25Cl2F2N5O/c1-14(21-18(24)2-3-19(27)22(21)25)33-20-10-15(11-29-23(20)28)16-12-30-32(13-16)17-4-7-31(8-5-17)9-6-26/h2-3,10-14,17H,4-9H2,1H3,(H2,28,29)/t14-/m1/s1/i26-1
• InChIKey: BLSYKOYSZFDNDF-JJORUIJHSA-N
• XLogP: 5.72
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	5.72
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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 155549513) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3CCN(CC[18F])CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?

The InChIKey is BLSYKOYSZFDNDF-JJORUIJHSA-N. The full InChI is InChI=1S/C23H25Cl2F2N5O/c1-14(21-18(24)2-3-19(27)22(21)25)33-20-10-15(11-29-23(20)28)16-12-30-32(13-16)17-4-7-31(8-5-17)9-6-26/h2-3,10-14,17H,4-9H2,1H3,(H2,28,29)/t14-/m1/s1/i26-1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 495.39 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[1-(2-(18F)fluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 155549513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).