3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile

C25H25FN6O2 — CID 123694469

About 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile

3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile (PubChem CID 123694469) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile
• PubChem CID: 123694469
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(C4=NN(C(C)C)C(N)C4C#N)cc3)c2)cn1
• InChI: InChI=1S/C25H25FN6O2/c1-15(2)32-25(28)23(11-27)24(31-32)18-4-6-20(7-5-18)34-22-9-19(26)8-21(10-22)33-14-17-12-29-16(3)30-13-17/h4-10,12-13,15,23,25H,14,28H2,1-3H3
• InChIKey: WIOORJQVDPPHSS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 109.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile?

The IUPAC name of 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile (CID 123694469) is 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile.

What is the SMILES notation for 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile?

The canonical SMILES for 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile is Cc1ncc(COc2cc(F)cc(Oc3ccc(C4=NN(C(C)C)C(N)C4C#N)cc3)c2)cn1.

What is the InChIKey of 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile?

The InChIKey is WIOORJQVDPPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15(2)32-25(28)23(11-27)24(31-32)18-4-6-20(7-5-18)34-22-9-19(26)8-21(10-22)33-14-17-12-29-16(3)30-13-17/h4-10,12-13,15,23,25H,14,28H2,1-3H3.

What are the key properties of 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile?

3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile has a molecular weight of 460.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-2-propan-2-yl-3,4-dihydropyrazole-4-carbonitrile is sourced from PubChem (CID 123694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).