N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide

C26H36FN3O — CID 146259206

IUPACN-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(/C(=C/C(C)C)N(C)C(C)C)n2)cc1F
InChIInChI=1S/C26H36FN3O/c1-16(2)12-24(30(9)17(3)4)23-15-20(25(31)29-26(6,7)8)14-22(28-23)19-11-10-18(5)21(27)13-19/h10-17H,1-9H3,(H,29,31)/b24-12-
InChIKeyDBQJTQBIZNRWJL-MSXFZWOLSA-N
MW425.59 g/mol
LogP6.06
Rot. Bonds6

About N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide

N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide (PubChem CID 146259206) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide
PubChem CID146259206
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC NameN-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(/C(=C/C(C)C)N(C)C(C)C)n2)cc1F
InChIInChI=1S/C26H36FN3O/c1-16(2)12-24(30(9)17(3)4)23-15-20(25(31)29-26(6,7)8)14-22(28-23)19-11-10-18(5)21(27)13-19/h10-17H,1-9H3,(H,29,31)/b24-12-
InChIKeyDBQJTQBIZNRWJL-MSXFZWOLSA-N
XLogP6.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide?
The IUPAC name of N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide (CID 146259206) is N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(/C(=C/C(C)C)N(C)C(C)C)n2)cc1F.
What is the InChIKey of N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide?
The InChIKey is DBQJTQBIZNRWJL-MSXFZWOLSA-N. The full InChI is InChI=1S/C26H36FN3O/c1-16(2)12-24(30(9)17(3)4)23-15-20(25(31)29-26(6,7)8)14-22(28-23)19-11-10-18(5)21(27)13-19/h10-17H,1-9H3,(H,29,31)/b24-12-.
What are the key properties of N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide?
N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-fluoro-4-methylphenyl)-6-[(Z)-3-methyl-1-[methyl(propan-2-yl)amino]but-1-enyl]pyridine-4-carboxamide is sourced from PubChem (CID 146259206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).