cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

C26H21ClFN5O5 — CID 167230028

About cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 167230028) has the molecular formula C26H21ClFN5O5 and a molecular weight of 537.94 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 167230028
• Molecular Formula: C26H21ClFN5O5
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.12
• IUPAC Name: cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1C[C@@H]1Cn1c(=O)nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C26H21ClFN5O5/c27-17-6-4-15(5-7-17)13-32-24(31-25(36)33(26(32)37)14-16-12-20(16)23(34)35)29-18-8-10-19(11-9-18)38-22-3-1-2-21(28)30-22/h1-11,16,20H,12-14H2,(H,34,35)(H,29,31,36)/t16-,20+/m1/s1
• InChIKey: KIMXTNRJOISFSM-UZLBHIALSA-N
• XLogP: 3.90
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 167230028) is cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1Cn1c(=O)nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is KIMXTNRJOISFSM-UZLBHIALSA-N. The full InChI is InChI=1S/C26H21ClFN5O5/c27-17-6-4-15(5-7-17)13-32-24(31-25(36)33(26(32)37)14-16-12-20(16)23(34)35)29-18-8-10-19(11-9-18)38-22-3-1-2-21(28)30-22/h1-11,16,20H,12-14H2,(H,34,35)(H,29,31,36)/t16-,20+/m1/s1.

What are the key properties of cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.94 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167230028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).