2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide

C23H26Cl2FN5O3 — CID 11613156

About 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 11613156) has the molecular formula C23H26Cl2FN5O3 and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide
• PubChem CID: 11613156
• Molecular Formula: C23H26Cl2FN5O3
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide
• SMILES: COCCNC(=O)C(C)(C)n1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1
• InChI: InChI=1S/C23H26Cl2FN5O3/c1-13(19-16(24)5-6-17(26)20(19)25)34-18-9-14(10-29-21(18)27)15-11-30-31(12-15)23(2,3)22(32)28-7-8-33-4/h5-6,9-13H,7-8H2,1-4H3,(H2,27,29)(H,28,32)
• InChIKey: OUGVQLHHJYPLBY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide?

The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 11613156) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide.

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

The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCNC(=O)C(C)(C)n1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cn1.

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

The InChIKey is OUGVQLHHJYPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O3/c1-13(19-16(24)5-6-17(26)20(19)25)34-18-9-14(10-29-21(18)27)15-11-30-31(12-15)23(2,3)22(32)28-7-8-33-4/h5-6,9-13H,7-8H2,1-4H3,(H2,27,29)(H,28,32).

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 510.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 11613156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).