methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H23FN4O4 — CID 172543652

About methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 172543652) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 172543652
• Molecular Formula: C18H23FN4O4
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.17
• IUPAC Name: methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cc(F)cnc1-c1cnn(C)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H23FN4O4/c1-18(2,3)27-17(25)22-14(16(24)26-5)7-11-6-13(19)9-20-15(11)12-8-21-23(4)10-12/h6,8-10,14H,7H2,1-5H3,(H,22,25)/t14-/m0/s1
• InChIKey: QZZSHSZYGPIFOO-AWEZNQCLSA-N
• XLogP: 2.23
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.40
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 172543652) is methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(F)cnc1-c1cnn(C)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is QZZSHSZYGPIFOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-18(2,3)27-17(25)22-14(16(24)26-5)7-11-6-13(19)9-20-15(11)12-8-21-23(4)10-12/h6,8-10,14H,7H2,1-5H3,(H,22,25)/t14-/m0/s1.

What are the key properties of methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 378.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 172543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).