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

C24H26Cl2FN5O2 — CID 11511758

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 11511758) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 11511758
• Molecular Formula: C24H26Cl2FN5O2
• Molecular Weight: 506.41 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H26Cl2FN5O2/c1-14(20-17(25)6-7-18(27)21(20)26)34-19-10-15(11-29-22(19)28)16-12-30-32(13-16)24(2,3)23(33)31-8-4-5-9-31/h6-7,10-14H,4-5,8-9H2,1-3H3,(H2,28,29)
• InChIKey: CSYTVLAGCXGVCH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	5.47
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 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 11511758) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

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

The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is CSYTVLAGCXGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-14(20-17(25)6-7-18(27)21(20)26)34-19-10-15(11-29-22(19)28)16-12-30-32(13-16)24(2,3)23(33)31-8-4-5-9-31/h6-7,10-14H,4-5,8-9H2,1-3H3,(H2,28,29).

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 506.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 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]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 11511758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).