methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate

C23H23Cl2FN4O3 — CID 58659214

About methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate

methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate (PubChem CID 58659214) has the molecular formula C23H23Cl2FN4O3 and a molecular weight of 493.37 g/mol. Its IUPAC name is methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate
• PubChem CID: 58659214
• Molecular Formula: C23H23Cl2FN4O3
• Molecular Weight: 493.37 g/mol
• Exact Mass: 492.11
• IUPAC Name: methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)C1
• InChI: InChI=1S/C23H23Cl2FN4O3/c1-12(20-17(24)5-6-18(26)21(20)25)33-19-8-14(9-28-22(19)27)15-10-29-30(11-15)16-4-3-13(7-16)23(31)32-2/h5-6,8-13,16H,3-4,7H2,1-2H3,(H2,27,28)
• InChIKey: TUJSWIDMUQJSES-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate?

The IUPAC name of methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate (CID 58659214) is methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate.

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

The canonical SMILES for methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate is COC(=O)C1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)C1.

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

The InChIKey is TUJSWIDMUQJSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O3/c1-12(20-17(24)5-6-18(26)21(20)25)33-19-8-14(9-28-22(19)27)15-10-29-30(11-15)16-4-3-13(7-16)23(31)32-2/h5-6,8-13,16H,3-4,7H2,1-2H3,(H2,27,28).

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

methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate has a molecular weight of 493.37 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58659214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).