N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide

C20H15Cl2F2N5O5 — CID 159478613

IUPACN-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide
SMILESO=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C20H15Cl2F2N5O5/c21-11-4-9(29-20(33)27-19(32)15(28-29)17(23)24)5-12(22)16(11)34-14-6-10(13(30)7-25-14)18(31)26-8-2-1-3-8/h4-8,17,30H,1-3H2,(H,26,31)(H,27,32,33)
InChIKeyXGAVOGGCOSGRDP-UHFFFAOYSA-N
MW514.27 g/mol
LogP3.34
Rot. Bonds6

About N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide

N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide (PubChem CID 159478613) has the molecular formula C20H15Cl2F2N5O5 and a molecular weight of 514.27 g/mol. Its IUPAC name is N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide
PubChem CID159478613
Molecular FormulaC20H15Cl2F2N5O5
Molecular Weight514.27 g/mol
Exact Mass513.04
IUPAC NameN-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide
SMILESO=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C20H15Cl2F2N5O5/c21-11-4-9(29-20(33)27-19(32)15(28-29)17(23)24)5-12(22)16(11)34-14-6-10(13(30)7-25-14)18(31)26-8-2-1-3-8/h4-8,17,30H,1-3H2,(H,26,31)(H,27,32,33)
InChIKeyXGAVOGGCOSGRDP-UHFFFAOYSA-N
XLogP3.34
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.27
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide?
The IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide (CID 159478613) is N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide.
What is the SMILES notation for N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide?
The canonical SMILES for N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide is O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.
What is the InChIKey of N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide?
The InChIKey is XGAVOGGCOSGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N5O5/c21-11-4-9(29-20(33)27-19(32)15(28-29)17(23)24)5-12(22)16(11)34-14-6-10(13(30)7-25-14)18(31)26-8-2-1-3-8/h4-8,17,30H,1-3H2,(H,26,31)(H,27,32,33).
What are the key properties of N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide?
N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide has a molecular weight of 514.27 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxypyridine-4-carboxamide is sourced from PubChem (CID 159478613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).