(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

C28H32F3N3O4 — CID 118162462

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1c(F)cc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H32F3N3O4/c1-3-36-27(37-4-2)17-34(16-20-11-8-12-26(31)33-20)28(35)25(32)15-22-23(29)13-21(14-24(22)30)38-18-19-9-6-5-7-10-19/h5-14,25,27H,3-4,15-18,32H2,1-2H3/t25-/m0/s1
InChIKeyXNQFPHLBVRJAQA-VWLOTQADSA-N
MW531.58 g/mol
LogP4.38
Rot. Bonds14

About (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (PubChem CID 118162462) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
PubChem CID118162462
Molecular FormulaC28H32F3N3O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1c(F)cc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H32F3N3O4/c1-3-36-27(37-4-2)17-34(16-20-11-8-12-26(31)33-20)28(35)25(32)15-22-23(29)13-21(14-24(22)30)38-18-19-9-6-5-7-10-19/h5-14,25,27H,3-4,15-18,32H2,1-2H3/t25-/m0/s1
InChIKeyXNQFPHLBVRJAQA-VWLOTQADSA-N
XLogP4.38
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (CID 118162462) is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is CCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1c(F)cc(OCc2ccccc2)cc1F)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The InChIKey is XNQFPHLBVRJAQA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-3-36-27(37-4-2)17-34(16-20-11-8-12-26(31)33-20)28(35)25(32)15-22-23(29)13-21(14-24(22)30)38-18-19-9-6-5-7-10-19/h5-14,25,27H,3-4,15-18,32H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide has a molecular weight of 531.58 g/mol, XLogP of 4.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2,6-difluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 118162462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).