5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide

C23H17F4N3O7 — CID 154645151

IUPAC5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc2c(c(F)c1C(=O)Nc1ccc(C(N)=O)nc1)OCCO2
InChIInChI=1S/C23H17F4N3O7/c1-33-15-8-12(37-23(25,26)27)3-5-14(15)36-16-9-17-20(35-7-6-34-17)19(24)18(16)22(32)30-11-2-4-13(21(28)31)29-10-11/h2-5,8-10H,6-7H2,1H3,(H2,28,31)(H,30,32)
InChIKeyPEAYGFMRKUGLQW-UHFFFAOYSA-N
MW523.40 g/mol
LogP4.04
Rot. Bonds7

About 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide

5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 154645151) has the molecular formula C23H17F4N3O7 and a molecular weight of 523.40 g/mol. Its IUPAC name is 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide
PubChem CID154645151
Molecular FormulaC23H17F4N3O7
Molecular Weight523.40 g/mol
Exact Mass523.10
IUPAC Name5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc2c(c(F)c1C(=O)Nc1ccc(C(N)=O)nc1)OCCO2
InChIInChI=1S/C23H17F4N3O7/c1-33-15-8-12(37-23(25,26)27)3-5-14(15)36-16-9-17-20(35-7-6-34-17)19(24)18(16)22(32)30-11-2-4-13(21(28)31)29-10-11/h2-5,8-10H,6-7H2,1H3,(H2,28,31)(H,30,32)
InChIKeyPEAYGFMRKUGLQW-UHFFFAOYSA-N
XLogP4.04
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide (CID 154645151) is 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1cc2c(c(F)c1C(=O)Nc1ccc(C(N)=O)nc1)OCCO2.
What is the InChIKey of 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is PEAYGFMRKUGLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O7/c1-33-15-8-12(37-23(25,26)27)3-5-14(15)36-16-9-17-20(35-7-6-34-17)19(24)18(16)22(32)30-11-2-4-13(21(28)31)29-10-11/h2-5,8-10H,6-7H2,1H3,(H2,28,31)(H,30,32).
What are the key properties of 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide?
5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 523.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-7-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2,3-dihydro-1,4-benzodioxine-6-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154645151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).