N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide

C18H18Br2FN3O3 — CID 139347829

IUPACN-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(NC(=O)Cc2c(O)c(Br)cc(F)c2Br)ccn1
InChIInChI=1S/C18H18Br2FN3O3/c1-18(2,3)24-17(27)13-6-9(4-5-22-13)23-14(25)7-10-15(20)12(21)8-11(19)16(10)26/h4-6,8,26H,7H2,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyQVPMNNHYKMBBQE-UHFFFAOYSA-N
MW503.17 g/mol
LogP4.16
Rot. Bonds4

About N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide

N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide (PubChem CID 139347829) has the molecular formula C18H18Br2FN3O3 and a molecular weight of 503.17 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
PubChem CID139347829
Molecular FormulaC18H18Br2FN3O3
Molecular Weight503.17 g/mol
Exact Mass500.97
IUPAC NameN-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(NC(=O)Cc2c(O)c(Br)cc(F)c2Br)ccn1
InChIInChI=1S/C18H18Br2FN3O3/c1-18(2,3)24-17(27)13-6-9(4-5-22-13)23-14(25)7-10-15(20)12(21)8-11(19)16(10)26/h4-6,8,26H,7H2,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyQVPMNNHYKMBBQE-UHFFFAOYSA-N
XLogP4.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.17
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide (CID 139347829) is N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide is CC(C)(C)NC(=O)c1cc(NC(=O)Cc2c(O)c(Br)cc(F)c2Br)ccn1.
What is the InChIKey of N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
The InChIKey is QVPMNNHYKMBBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2FN3O3/c1-18(2,3)24-17(27)13-6-9(4-5-22-13)23-14(25)7-10-15(20)12(21)8-11(19)16(10)26/h4-6,8,26H,7H2,1-3H3,(H,24,27)(H,22,23,25).
What are the key properties of N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide?
N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide has a molecular weight of 503.17 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-(2,5-dibromo-3-fluoro-6-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 139347829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).