(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C25H36FN3O4 — CID 118162420

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C25H36FN3O4/c1-6-31-23(32-7-2)17-29(16-19-9-8-10-22(26)28-19)24(30)21(27)15-18-11-13-20(14-12-18)33-25(3,4)5/h8-14,21,23H,6-7,15-17,27H2,1-5H3/t21-/m0/s1
InChIKeyFWOZAEYJMABNIF-NRFANRHFSA-N
MW461.58 g/mol
LogP3.70
Rot. Bonds12

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162420) has the molecular formula C25H36FN3O4 and a molecular weight of 461.58 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID118162420
Molecular FormulaC25H36FN3O4
Molecular Weight461.58 g/mol
Exact Mass461.27
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C25H36FN3O4/c1-6-31-23(32-7-2)17-29(16-19-9-8-10-22(26)28-19)24(30)21(27)15-18-11-13-20(14-12-18)33-25(3,4)5/h8-14,21,23H,6-7,15-17,27H2,1-5H3/t21-/m0/s1
InChIKeyFWOZAEYJMABNIF-NRFANRHFSA-N
XLogP3.70
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.70
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

[(2R)-3-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392779
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 134138824
[(2S)-3-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392780
1-Methyl-2-[[[[4-(tetradecyloxy)phenyl]acetyl]amino]methyl]pyridinium iodide
CID 10031135
(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134132394
6-Cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 134155178
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide
CID 71566321
trans-(1S,2S)-N-[(2R,3R)-2-amino-3-methoxybutyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 172440567
trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 172458375
1-Methyl-2-{[2-(4-tetradecyloxy-phenyl)-acetylamino]-methyl}-pyridinium; iodide
CID 10031136
2-[5-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
CID 11555609
2-[5-(4-ethoxyphenyl)-6-(2-piperidin-1-ylethoxy)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 11569439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162420) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(CN(Cc1cccc(F)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is FWOZAEYJMABNIF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36FN3O4/c1-6-31-23(32-7-2)17-29(16-19-9-8-10-22(26)28-19)24(30)21(27)15-18-11-13-20(14-12-18)33-25(3,4)5/h8-14,21,23H,6-7,15-17,27H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 461.58 g/mol, XLogP of 3.70, 12 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)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).