N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C₂₇H₂₃FN₆O₆ — CID 162650886

About N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 162650886) has the molecular formula C₂₇H₂₃FN₆O₆ and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 162650886
• Molecular Formula: C₂₇H₂₃FN₆O₆
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C27H23FN6O6/c1-33-26(37)23(32-34(27(33)38)17-6-8-18(39-2)9-7-17)25(36)30-16-5-10-21(20(28)13-16)40-19-11-12-29-22(14-19)31-24(35)15-3-4-15/h5-15H,3-4H2,1-2H3,(H,30,36)(H,29,31,35)
• InChIKey: MTWGIFGCBZIICF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 162650886) is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is MTWGIFGCBZIICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O6/c1-33-26(37)23(32-34(27(33)38)17-6-8-18(39-2)9-7-17)25(36)30-16-5-10-21(20(28)13-16)40-19-11-12-29-22(14-19)31-24(35)15-3-4-15/h5-15H,3-4H2,1-2H3,(H,30,36)(H,29,31,35).

What are the key properties of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 162650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162650886 — identifiers, structure, computed properties (public domain)

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