2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane

C22H25Cl2FN4O3 — CID 143190054

About 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane

2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane (PubChem CID 143190054) has the molecular formula C22H25Cl2FN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane.

Molecular Properties

• Compound Name: 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane
• PubChem CID: 143190054
• Molecular Formula: C22H25Cl2FN4O3
• Molecular Weight: 483.37 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane
• SMILES: C.CCC(Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1)C(=O)O
• InChI: InChI=1S/C21H21Cl2FN4O3.CH4/c1-3-12(21(29)30)9-28-10-14(8-27-28)13-6-17(20(25)26-7-13)31-11(2)18-15(22)4-5-16(24)19(18)23;/h4-8,10-12H,3,9H2,1-2H3,(H2,25,26)(H,29,30);1H4
• InChIKey: ICWQKJSQXOSMMV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 103.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane?

The IUPAC name of 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane (CID 143190054) is 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane.

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

The canonical SMILES for 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane is C.CCC(Cn1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1)C(=O)O.

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

The InChIKey is ICWQKJSQXOSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O3.CH4/c1-3-12(21(29)30)9-28-10-14(8-27-28)13-6-17(20(25)26-7-13)31-11(2)18-15(22)4-5-16(24)19(18)23;/h4-8,10-12H,3,9H2,1-2H3,(H2,25,26)(H,29,30);1H4.

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

2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane has a molecular weight of 483.37 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]methyl]butanoic acid;methane is sourced from PubChem (CID 143190054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).