(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol

C33H37F4N3O4 — CID 161269320

IUPAC(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol
SMILESCCOc1ccnc([C@@H](O)[C@@H](C)Cc2cc(F)cc(F)c2)c1.CCOc1ccnc([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H19F2NO2.C16H18F2N2O2/c1-3-22-15-4-5-20-16(10-15)17(21)11(2)6-12-7-13(18)9-14(19)8-12;1-2-22-13-3-4-20-15(9-13)16(21)14(19)7-10-5-11(17)8-12(18)6-10/h4-5,7-11,17,21H,3,6H2,1-2H3;3-6,8-9,14,16,21H,2,7,19H2,1H3/t11-,17-;14-,16-/m00/s1
InChIKeyVDPIKODPYACJOP-BYCXFMSXSA-N
MW615.67 g/mol
LogP6.03
Rot. Bonds12

About (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol

(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol (PubChem CID 161269320) has the molecular formula C33H37F4N3O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol
PubChem CID161269320
Molecular FormulaC33H37F4N3O4
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol
SMILESCCOc1ccnc([C@@H](O)[C@@H](C)Cc2cc(F)cc(F)c2)c1.CCOc1ccnc([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H19F2NO2.C16H18F2N2O2/c1-3-22-15-4-5-20-16(10-15)17(21)11(2)6-12-7-13(18)9-14(19)8-12;1-2-22-13-3-4-20-15(9-13)16(21)14(19)7-10-5-11(17)8-12(18)6-10/h4-5,7-11,17,21H,3,6H2,1-2H3;3-6,8-9,14,16,21H,2,7,19H2,1H3/t11-,17-;14-,16-/m00/s1
InChIKeyVDPIKODPYACJOP-BYCXFMSXSA-N
XLogP6.03
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol with MolForge

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Related Compounds

1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one
CID 71173903
3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide
CID 70966472
1-(3,5-difluorophenyl)-2-methylpentan-3-amine
CID 105404557
2-(4-ethoxy-2-pyridinyl)propanoic acid
CID 83879247
1-(3,5-difluorophenyl)-2-methylpentan-3-ol
CID 105407726
4-(3,5-difluorophenyl)-3-methylbutan-2-amine
CID 105404517
(2R)-1-(3,5-diethoxyphenyl)propan-2-amine
CID 139743645
1-(4-ethoxy-2-fluorophenyl)propan-2-amine
CID 55254145
(1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 158729632
2-(3,5-difluorophenyl)-1-pyrimidin-4-ylethanamine
CID 105406178
1-(4-ethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 61099189
1-(3-ethoxyphenyl)-2-methylbutan-1-amine
CID 79444348

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol?
The IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol (CID 161269320) is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol is CCOc1ccnc([C@@H](O)[C@@H](C)Cc2cc(F)cc(F)c2)c1.CCOc1ccnc([C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol?
The InChIKey is VDPIKODPYACJOP-BYCXFMSXSA-N. The full InChI is InChI=1S/C17H19F2NO2.C16H18F2N2O2/c1-3-22-15-4-5-20-16(10-15)17(21)11(2)6-12-7-13(18)9-14(19)8-12;1-2-22-13-3-4-20-15(9-13)16(21)14(19)7-10-5-11(17)8-12(18)6-10/h4-5,7-11,17,21H,3,6H2,1-2H3;3-6,8-9,14,16,21H,2,7,19H2,1H3/t11-,17-;14-,16-/m00/s1.
What are the key properties of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol?
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol has a molecular weight of 615.67 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)propan-1-ol;(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-2-methylpropan-1-ol is sourced from PubChem (CID 161269320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).