5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid

C29H41Cl2N5O5 — CID 161034847

IUPAC5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)cnc1NCCOC(C)(C)C.CC(C)(C)OCCNc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C17H24ClN3O2.C12H17ClN2O3/c1-7-17(5,6)21-15(22)13-10-12(18)11-20-14(13)19-8-9-23-16(2,3)4;1-12(2,3)18-5-4-14-10-9(11(16)17)6-8(13)7-15-10/h1,10-11H,8-9H2,2-6H3,(H,19,20)(H,21,22);6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUACRJZFZQPXYKM-UHFFFAOYSA-N
MW610.58 g/mol
LogP5.76
Rot. Bonds11

About 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid

5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid (PubChem CID 161034847) has the molecular formula C29H41Cl2N5O5 and a molecular weight of 610.58 g/mol. Its IUPAC name is 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid
PubChem CID161034847
Molecular FormulaC29H41Cl2N5O5
Molecular Weight610.58 g/mol
Exact Mass609.25
IUPAC Name5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)cnc1NCCOC(C)(C)C.CC(C)(C)OCCNc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C17H24ClN3O2.C12H17ClN2O3/c1-7-17(5,6)21-15(22)13-10-12(18)11-20-14(13)19-8-9-23-16(2,3)4;1-12(2,3)18-5-4-14-10-9(11(16)17)6-8(13)7-15-10/h1,10-11H,8-9H2,2-6H3,(H,19,20)(H,21,22);6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUACRJZFZQPXYKM-UHFFFAOYSA-N
XLogP5.76
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid (CID 161034847) is 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid is C#CC(C)(C)NC(=O)c1cc(Cl)cnc1NCCOC(C)(C)C.CC(C)(C)OCCNc1ncc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid?
The InChIKey is UACRJZFZQPXYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.C12H17ClN2O3/c1-7-17(5,6)21-15(22)13-10-12(18)11-20-14(13)19-8-9-23-16(2,3)4;1-12(2,3)18-5-4-14-10-9(11(16)17)6-8(13)7-15-10/h1,10-11H,8-9H2,2-6H3,(H,19,20)(H,21,22);6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid?
5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid has a molecular weight of 610.58 g/mol, XLogP of 5.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 161034847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).