(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide

C28H32ClF2N3O4 — CID 118162431

IUPAC(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
SMILESCCOC(CN(Cc1ccc(F)c(Cl)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H32ClF2N3O4/c1-3-36-26(37-4-2)17-34(16-21-11-13-23(30)27(29)33-21)28(35)25(32)14-20-10-12-22(15-24(20)31)38-18-19-8-6-5-7-9-19/h5-13,15,25-26H,3-4,14,16-18,32H2,1-2H3/t25-/m0/s1
InChIKeyZJTPISDEABMWDD-VWLOTQADSA-N
MW548.03 g/mol
LogP4.89
Rot. Bonds14

About (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide

(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (PubChem CID 118162431) has the molecular formula C28H32ClF2N3O4 and a molecular weight of 548.03 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
PubChem CID118162431
Molecular FormulaC28H32ClF2N3O4
Molecular Weight548.03 g/mol
Exact Mass547.20
IUPAC Name(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
SMILESCCOC(CN(Cc1ccc(F)c(Cl)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C28H32ClF2N3O4/c1-3-36-26(37-4-2)17-34(16-21-11-13-23(30)27(29)33-21)28(35)25(32)14-20-10-12-22(15-24(20)31)38-18-19-8-6-5-7-9-19/h5-13,15,25-26H,3-4,14,16-18,32H2,1-2H3/t25-/m0/s1
InChIKeyZJTPISDEABMWDD-VWLOTQADSA-N
XLogP4.89
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.03
LogP ≤ 54.89
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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Related Compounds

6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 87158205
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455565
(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide
CID 25141678
(2S)-2-amino-N-(3,4-difluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 25143532
(2S)-2-amino-N-(3,5-difluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 25143534
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 25143538
methyl (2S)-2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate
CID 56644114
2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 59000758
2-amino-N-(3,5-difluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 70303495
2-amino-N-(3,4-difluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 70307399
Methyl 2-[[2-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]acetyl]amino]propanoate
CID 76384119
9H-fluoren-9-ylmethyl N-((1S)-2-(4-(benzyloxy)-2-fluorophenyl)-1-((2,2-diethoxyethyl)((6-fluoropyridin-2-yl)methyl)carbamoyl)ethyl)carbamate
CID 118162419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (CID 118162431) is (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is CCOC(CN(Cc1ccc(F)c(Cl)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC.
What is the InChIKey of (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
The InChIKey is ZJTPISDEABMWDD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClF2N3O4/c1-3-36-26(37-4-2)17-34(16-21-11-13-23(30)27(29)33-21)28(35)25(32)14-20-10-12-22(15-24(20)31)38-18-19-8-6-5-7-9-19/h5-13,15,25-26H,3-4,14,16-18,32H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?
(2S)-2-amino-N-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide has a molecular weight of 548.03 g/mol, XLogP of 4.89, 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-[(6-chloro-5-fluoro-2-pyridinyl)methyl]-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 118162431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).