2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine

C₃₃H₃₈ClN₉O₃ — CID 159219168

About 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine

2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine (PubChem CID 159219168) has the molecular formula C₃₃H₃₈ClN₉O₃ and a molecular weight of 644.18 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine.

Molecular Properties

• Compound Name: 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
• PubChem CID: 159219168
• Molecular Formula: C₃₃H₃₈ClN₉O₃
• Molecular Weight: 644.18 g/mol
• Exact Mass: 643.28
• IUPAC Name: 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
• SMILES: CC(C)n1nc(-c2ccncc2)cc1N.CC(C)n1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccc(Cl)cc1)NCC(=O)O
• InChI: InChI=1S/C22H24ClN5O3.C11H14N4/c1-14(2)28-20(12-18(27-28)16-7-9-24-10-8-16)26-22(31)19(25-13-21(29)30)11-15-3-5-17(23)6-4-15;1-8(2)15-11(12)7-10(14-15)9-3-5-13-6-4-9/h3-10,12,14,19,25H,11,13H2,1-2H3,(H,26,31)(H,29,30);3-8H,12H2,1-2H3/t19-;/m0./s1
• InChIKey: KRLQXSITJMDDPQ-FYZYNONXSA-N
• XLogP: 5.51
• TPSA: 165.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.18
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?

The IUPAC name of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine (CID 159219168) is 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine.

What is the SMILES notation for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?

The canonical SMILES for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine is CC(C)n1nc(-c2ccncc2)cc1N.CC(C)n1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccc(Cl)cc1)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?

The InChIKey is KRLQXSITJMDDPQ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H24ClN5O3.C11H14N4/c1-14(2)28-20(12-18(27-28)16-7-9-24-10-8-16)26-22(31)19(25-13-21(29)30)11-15-3-5-17(23)6-4-15;1-8(2)15-11(12)7-10(14-15)9-3-5-13-6-4-9/h3-10,12,14,19,25H,11,13H2,1-2H3,(H,26,31)(H,29,30);3-8H,12H2,1-2H3/t19-;/m0./s1.

What are the key properties of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?

2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine has a molecular weight of 644.18 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine is sourced from PubChem (CID 159219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159219168 — identifiers, structure, computed properties (public domain)

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