[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate

C22H19ClF2N4O3 — CID 10226515

IUPAC[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C22H19ClF2N4O3/c1-12(26)21(30)32-11-14-13(5-2-6-15(14)23)18-9-4-10-19(28-18)29(22(27)31)20-16(24)7-3-8-17(20)25/h2-10,12H,11,26H2,1H3,(H2,27,31)/t12-/m0/s1
InChIKeyQIPISAQNEXQYBS-LBPRGKRZSA-N
MW460.87 g/mol
LogP4.29
Rot. Bonds6

About [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate

[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate (PubChem CID 10226515) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate
PubChem CID10226515
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1c(Cl)cccc1-c1cccc(N(C(N)=O)c2c(F)cccc2F)n1
InChIInChI=1S/C22H19ClF2N4O3/c1-12(26)21(30)32-11-14-13(5-2-6-15(14)23)18-9-4-10-19(28-18)29(22(27)31)20-16(24)7-3-8-17(20)25/h2-10,12H,11,26H2,1H3,(H2,27,31)/t12-/m0/s1
InChIKeyQIPISAQNEXQYBS-LBPRGKRZSA-N
XLogP4.29
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate (CID 10226515) is [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=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 (2S)-2-aminopropanoate?
The InChIKey is QIPISAQNEXQYBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-12(26)21(30)32-11-14-13(5-2-6-15(14)23)18-9-4-10-19(28-18)29(22(27)31)20-16(24)7-3-8-17(20)25/h2-10,12H,11,26H2,1H3,(H2,27,31)/t12-/m0/s1.
What are the key properties of [2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate?
[2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-pyridinyl]-6-chlorophenyl]methyl (2S)-2-aminopropanoate has a molecular weight of 460.87 g/mol, XLogP of 4.29, 6 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 (2S)-2-aminopropanoate is sourced from PubChem (CID 10226515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).