[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate

C24H23ClF2N4O3 — CID 142115559

IUPAC[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate
SMILESCCCNCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C24H23ClF2N4O3/c1-2-12-29-13-22(32)34-14-16-15(6-3-7-17(16)25)20-10-5-11-21(30-20)31(24(28)33)23-18(26)8-4-9-19(23)27/h3-11,29H,2,12-14H2,1H3,(H2,28,33)
InChIKeyWYBXHVYUBZFOFI-UHFFFAOYSA-N
MW488.92 g/mol
LogP4.94
Rot. Bonds9

About [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate

[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate (PubChem CID 142115559) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate.

Molecular Properties

Compound Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate
PubChem CID142115559
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate
SMILESCCCNCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C24H23ClF2N4O3/c1-2-12-29-13-22(32)34-14-16-15(6-3-7-17(16)25)20-10-5-11-21(30-20)31(24(28)33)23-18(26)8-4-9-19(23)27/h3-11,29H,2,12-14H2,1H3,(H2,28,33)
InChIKeyWYBXHVYUBZFOFI-UHFFFAOYSA-N
XLogP4.94
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate?
The IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate (CID 142115559) is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate.
What is the SMILES notation for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate?
The canonical SMILES for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate is CCCNCC(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1.
What is the InChIKey of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate?
The InChIKey is WYBXHVYUBZFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c1-2-12-29-13-22(32)34-14-16-15(6-3-7-17(16)25)20-10-5-11-21(30-20)31(24(28)33)23-18(26)8-4-9-19(23)27/h3-11,29H,2,12-14H2,1H3,(H2,28,33).
What are the key properties of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate?
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate has a molecular weight of 488.92 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl 2-(propylamino)acetate is sourced from PubChem (CID 142115559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).