methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

C26H19F7N2O6 — CID 154643738

IUPACmethyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c(C2CC2)cn1
InChIInChI=1S/C26H19F7N2O6/c1-38-20-9-13(41-26(31,32)33)5-7-18(20)40-19-8-6-15(25(28,29)30)22(27)21(19)23(36)35-16-10-17(24(37)39-2)34-11-14(16)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,34,35,36)
InChIKeyMMWMMGHMPZMHGQ-UHFFFAOYSA-N
MW588.43 g/mol
LogP6.86
Rot. Bonds8

About methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 154643738) has the molecular formula C26H19F7N2O6 and a molecular weight of 588.43 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID154643738
Molecular FormulaC26H19F7N2O6
Molecular Weight588.43 g/mol
Exact Mass588.11
IUPAC Namemethyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c(C2CC2)cn1
InChIInChI=1S/C26H19F7N2O6/c1-38-20-9-13(41-26(31,32)33)5-7-18(20)40-19-8-6-15(25(28,29)30)22(27)21(19)23(36)35-16-10-17(24(37)39-2)34-11-14(16)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,34,35,36)
InChIKeyMMWMMGHMPZMHGQ-UHFFFAOYSA-N
XLogP6.86
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.43
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 154643738) is methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c(C2CC2)cn1.
What is the InChIKey of methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is MMWMMGHMPZMHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7N2O6/c1-38-20-9-13(41-26(31,32)33)5-7-18(20)40-19-8-6-15(25(28,29)30)22(27)21(19)23(36)35-16-10-17(24(37)39-2)34-11-14(16)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,34,35,36).
What are the key properties of methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 588.43 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 154643738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).