1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one

C27H26F2N4O2 — CID 149031508

About 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one

1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one (PubChem CID 149031508) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one
• PubChem CID: 149031508
• Molecular Formula: C27H26F2N4O2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C27H26F2N4O2/c1-27(2,3)25-14-20(33(32-25)19-6-4-5-18(28)12-19)13-21(34)11-17-7-8-22(15-24(17)29)35-23-9-10-31-26(30)16-23/h4-10,12,14-16H,11,13H2,1-3H3,(H2,30,31)
• InChIKey: QFNKBPSRCVUQIB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one (CID 149031508) is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2cccc(F)c2)n1.

What is the InChIKey of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one?

The InChIKey is QFNKBPSRCVUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-27(2,3)25-14-20(33(32-25)19-6-4-5-18(28)12-19)13-21(34)11-17-7-8-22(15-24(17)29)35-23-9-10-31-26(30)16-23/h4-10,12,14-16H,11,13H2,1-3H3,(H2,30,31).

What are the key properties of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one?

1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one has a molecular weight of 476.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]propan-2-one is sourced from PubChem (CID 149031508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).