methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate

C26H28FN7O3 — CID 163250641

About methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate

methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate (PubChem CID 163250641) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate
• PubChem CID: 163250641
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate
• SMILES: COC(=O)CC[C@@H](N)C(=O)NCCn1cc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccc2F)cn1
• InChI: InChI=1S/C26H28FN7O3/c1-16-4-3-5-23(32-16)25-20(14-30-33-25)17-6-7-21(27)19(12-17)18-13-31-34(15-18)11-10-29-26(36)22(28)8-9-24(35)37-2/h3-7,12-15,22H,8-11,28H2,1-2H3,(H,29,36)(H,30,33)/t22-/m1/s1
• InChIKey: BRKFRNXOBDLSHO-JOCHJYFZSA-N
• XLogP: 2.85
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate?

The IUPAC name of methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate (CID 163250641) is methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate?

The canonical SMILES for methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate is COC(=O)CC[C@@H](N)C(=O)NCCn1cc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccc2F)cn1.

What is the InChIKey of methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate?

The InChIKey is BRKFRNXOBDLSHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-16-4-3-5-23(32-16)25-20(14-30-33-25)17-6-7-21(27)19(12-17)18-13-31-34(15-18)11-10-29-26(36)22(28)8-9-24(35)37-2/h3-7,12-15,22H,8-11,28H2,1-2H3,(H,29,36)(H,30,33)/t22-/m1/s1.

What are the key properties of methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate?

methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate has a molecular weight of 505.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-amino-5-[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 163250641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).