cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

C26H24FN5O4 — CID 44581163

About cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (PubChem CID 44581163) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
• PubChem CID: 44581163
• Molecular Formula: C26H24FN5O4
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.18
• IUPAC Name: cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
• SMILES: Cn1ccc(-c2cc(COc3ccc(C[C@]4(C(N)=O)C[C@@H]4C(=O)NO)cc3F)c3ccccc3n2)n1
• InChI: InChI=1S/C26H24FN5O4/c1-32-9-8-21(30-32)22-11-16(17-4-2-3-5-20(17)29-22)14-36-23-7-6-15(10-19(23)27)12-26(25(28)34)13-18(26)24(33)31-35/h2-11,18,35H,12-14H2,1H3,(H2,28,34)(H,31,33)/t18-,26+/m1/s1
• InChIKey: RWXQTLWYBFBYNB-DWXRJYCRSA-N
• XLogP: 2.89
• TPSA: 132.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?

The IUPAC name of cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (CID 44581163) is cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.

What is the SMILES notation for cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?

The canonical SMILES for cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is Cn1ccc(-c2cc(COc3ccc(C[C@]4(C(N)=O)C[C@@H]4C(=O)NO)cc3F)c3ccccc3n2)n1.

What is the InChIKey of cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?

The InChIKey is RWXQTLWYBFBYNB-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-32-9-8-21(30-32)22-11-16(17-4-2-3-5-20(17)29-22)14-36-23-7-6-15(10-19(23)27)12-26(25(28)34)13-18(26)24(33)31-35/h2-11,18,35H,12-14H2,1H3,(H2,28,34)(H,31,33)/t18-,26+/m1/s1.

What are the key properties of cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?

cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-1-[[3-fluoro-4-[[2-(1-methylpyrazol-3-yl)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 44581163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).