propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H51FN4O4 — CID 146282250

IUPACpropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(F)ccc1OCCN(C)c1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C37H51FN4O4/c1-24(2)45-35(43)34(46-36(5,6)7)32-26(4)39-23-29(33(32)42-17-15-37(8,9)16-18-42)27-11-14-31(40-22-27)41(10)19-20-44-30-13-12-28(38)21-25(30)3/h11-14,21-24,34H,15-20H2,1-10H3/t34-/m0/s1
InChIKeyJUYTURYQBMTULD-UMSFTDKQSA-N
MW634.84 g/mol
LogP7.85
Rot. Bonds11

About propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146282250) has the molecular formula C37H51FN4O4 and a molecular weight of 634.84 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID146282250
Molecular FormulaC37H51FN4O4
Molecular Weight634.84 g/mol
Exact Mass634.39
IUPAC Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(F)ccc1OCCN(C)c1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C37H51FN4O4/c1-24(2)45-35(43)34(46-36(5,6)7)32-26(4)39-23-29(33(32)42-17-15-37(8,9)16-18-42)27-11-14-31(40-22-27)41(10)19-20-44-30-13-12-28(38)21-25(30)3/h11-14,21-24,34H,15-20H2,1-10H3/t34-/m0/s1
InChIKeyJUYTURYQBMTULD-UMSFTDKQSA-N
XLogP7.85
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 146282153
ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 153378057
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135206768
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methyl-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135216569
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 146373342
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135206306
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135216623
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135207280
(2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277278
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 146277242
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 146373655
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373332

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146282250) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cc(F)ccc1OCCN(C)c1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1.
What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JUYTURYQBMTULD-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H51FN4O4/c1-24(2)45-35(43)34(46-36(5,6)7)32-26(4)39-23-29(33(32)42-17-15-37(8,9)16-18-42)27-11-14-31(40-22-27)41(10)19-20-44-30-13-12-28(38)21-25(30)3/h11-14,21-24,34H,15-20H2,1-10H3/t34-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 634.84 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluoro-2-methylphenoxy)ethyl-methylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146282250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).