5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide

C23H16F5N3O7 — CID 167370748

About 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide

5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 167370748) has the molecular formula C23H16F5N3O7 and a molecular weight of 541.39 g/mol. Its IUPAC name is 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 167370748
• Molecular Formula: C23H16F5N3O7
• Molecular Weight: 541.39 g/mol
• Exact Mass: 541.09
• IUPAC Name: 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1cc(OC(F)(F)F)ccc1Oc1cc2c(c(C)c1C(=O)Nc1ccc(C(N)=O)nc1)OC(F)(F)O2
• InChI: InChI=1S/C23H16F5N3O7/c1-10-18(21(33)31-11-3-5-13(20(29)32)30-9-11)16(8-17-19(10)38-23(27,28)37-17)35-14-6-4-12(7-15(14)34-2)36-22(24,25)26/h3-9H,1-2H3,(H2,29,32)(H,31,33)
• InChIKey: OJWPHGFENUGDPD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 131.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide (CID 167370748) is 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1cc2c(c(C)c1C(=O)Nc1ccc(C(N)=O)nc1)OC(F)(F)O2.

What is the InChIKey of 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is OJWPHGFENUGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3O7/c1-10-18(21(33)31-11-3-5-13(20(29)32)30-9-11)16(8-17-19(10)38-23(27,28)37-17)35-14-6-4-12(7-15(14)34-2)36-22(24,25)26/h3-9H,1-2H3,(H2,29,32)(H,31,33).

What are the key properties of 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide?

5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 541.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,2-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167370748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).