N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

C23H18F4N4O5 — CID 59987487

About N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 59987487) has the molecular formula C23H18F4N4O5 and a molecular weight of 506.41 g/mol. Its IUPAC name is N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 59987487
• Molecular Formula: C23H18F4N4O5
• Molecular Weight: 506.41 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(C)c2)ccn1
• InChI: InChI=1S/C23H18F4N4O5/c1-12-9-14(34-15-7-8-29-18(11-15)20(32)28-2)4-5-17(12)31-21(33)30-13-3-6-19-16(10-13)22(24,25)36-23(26,27)35-19/h3-11H,1-2H3,(H,28,32)(H2,30,31,33)
• InChIKey: OBVLAMINYMDUIM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 59987487) is N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(C)c2)ccn1.

What is the InChIKey of N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is OBVLAMINYMDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O5/c1-12-9-14(34-15-7-8-29-18(11-15)20(32)28-2)4-5-17(12)31-21(33)30-13-3-6-19-16(10-13)22(24,25)36-23(26,27)35-19/h3-11H,1-2H3,(H,28,32)(H2,30,31,33).

What are the key properties of N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 506.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 59987487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).