4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

C23H15F6N3O3 — CID 154644847

IUPAC4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2c(Oc3c(F)ccc(F)c3C3CC3)ccc(C(F)(F)F)c2F)ccn1
InChIInChI=1S/C23H15F6N3O3/c24-13-4-5-14(25)20(17(13)10-1-2-10)35-16-6-3-12(23(27,28)29)19(26)18(16)22(34)32-11-7-8-31-15(9-11)21(30)33/h3-10H,1-2H2,(H2,30,33)(H,31,32,34)
InChIKeyPZWNTNBCUNIERI-UHFFFAOYSA-N
MW495.38 g/mol
LogP5.54
Rot. Bonds6

About 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154644847) has the molecular formula C23H15F6N3O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
PubChem CID154644847
Molecular FormulaC23H15F6N3O3
Molecular Weight495.38 g/mol
Exact Mass495.10
IUPAC Name4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2c(Oc3c(F)ccc(F)c3C3CC3)ccc(C(F)(F)F)c2F)ccn1
InChIInChI=1S/C23H15F6N3O3/c24-13-4-5-14(25)20(17(13)10-1-2-10)35-16-6-3-12(23(27,28)29)19(26)18(16)22(34)32-11-7-8-31-15(9-11)21(30)33/h3-10H,1-2H2,(H2,30,33)(H,31,32,34)
InChIKeyPZWNTNBCUNIERI-UHFFFAOYSA-N
XLogP5.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (CID 154644847) is 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is NC(=O)c1cc(NC(=O)c2c(Oc3c(F)ccc(F)c3C3CC3)ccc(C(F)(F)F)c2F)ccn1.
What is the InChIKey of 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is PZWNTNBCUNIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O3/c24-13-4-5-14(25)20(17(13)10-1-2-10)35-16-6-3-12(23(27,28)29)19(26)18(16)22(34)32-11-7-8-31-15(9-11)21(30)33/h3-10H,1-2H2,(H2,30,33)(H,31,32,34).
What are the key properties of 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-cyclopropyl-3,6-difluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154644847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).