N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide

C24H23FN4O — CID 58893571

IUPACN-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(Nc2cc(C(C)C)c(C(=O)NCc3ccc(F)cc3)cn2)c(C)c1
InChIInChI=1S/C24H23FN4O/c1-15(2)20-12-23(29-22-10-9-19(26-4)11-16(22)3)27-14-21(20)24(30)28-13-17-5-7-18(25)8-6-17/h5-12,14-15H,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyVBURPOFCSOEMJX-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.88
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide

N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 58893571) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID58893571
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC NameN-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(Nc2cc(C(C)C)c(C(=O)NCc3ccc(F)cc3)cn2)c(C)c1
InChIInChI=1S/C24H23FN4O/c1-15(2)20-12-23(29-22-10-9-19(26-4)11-16(22)3)27-14-21(20)24(30)28-13-17-5-7-18(25)8-6-17/h5-12,14-15H,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyVBURPOFCSOEMJX-UHFFFAOYSA-N
XLogP5.88
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide (CID 58893571) is N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide is [C-]#[N+]c1ccc(Nc2cc(C(C)C)c(C(=O)NCc3ccc(F)cc3)cn2)c(C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is VBURPOFCSOEMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-15(2)20-12-23(29-22-10-9-19(26-4)11-16(22)3)27-14-21(20)24(30)28-13-17-5-7-18(25)8-6-17/h5-12,14-15H,13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-(4-isocyano-2-methylanilino)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).