4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H24ClFN6O5 — CID 175585752

About 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585752) has the molecular formula C23H24ClFN6O5 and a molecular weight of 518.93 g/mol. Its IUPAC name is 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 175585752
• Molecular Formula: C23H24ClFN6O5
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CNc1ncnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)CC(=O)O
• InChI: InChI=1S/C23H24ClFN6O5/c1-23(2,3)36-22(34)30-15(9-18(32)33)11-27-21-29-12-28-19(31-21)13-4-6-16(7-5-13)35-20-17(25)8-14(24)10-26-20/h4-8,10,12,15H,9,11H2,1-3H3,(H,30,34)(H,32,33)(H,27,28,29,31)
• InChIKey: NVCGUCPGJFUKMV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 148.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585752) is 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CNc1ncnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)CC(=O)O.

What is the InChIKey of 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is NVCGUCPGJFUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O5/c1-23(2,3)36-22(34)30-15(9-18(32)33)11-27-21-29-12-28-19(31-21)13-4-6-16(7-5-13)35-20-17(25)8-14(24)10-26-20/h4-8,10,12,15H,9,11H2,1-3H3,(H,30,34)(H,32,33)(H,27,28,29,31).

What are the key properties of 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 518.93 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).