(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C27H36F6N6O5 — CID 171557789

IUPAC(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CN1CO[C@H]1[C@@H](O)[C@@H](CC)NC[C@@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C27H36F6N6O5/c1-3-6-16-23(41)24(42)17(44-21-8-5-7-18(38-21)26(28,29)30)12-39(16)13-43-25-15(9-35-14(4-2)22(25)40)36-20-11-34-10-19(37-20)27(31,32)33/h5,7-8,10-11,14-17,22-25,35,40-42H,3-4,6,9,12-13H2,1-2H3,(H,36,37)/t14-,15+,16-,17+,22+,23+,24-,25-/m1/s1
InChIKeyLTMCFFZXAXNGGZ-QHLPVAOSSA-N
MW638.61 g/mol
LogP2.43
Rot. Bonds10

About (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 171557789) has the molecular formula C27H36F6N6O5 and a molecular weight of 638.61 g/mol. Its IUPAC name is (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID171557789
Molecular FormulaC27H36F6N6O5
Molecular Weight638.61 g/mol
Exact Mass638.27
IUPAC Name(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CN1CO[C@H]1[C@@H](O)[C@@H](CC)NC[C@@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C27H36F6N6O5/c1-3-6-16-23(41)24(42)17(44-21-8-5-7-18(38-21)26(28,29)30)12-39(16)13-43-25-15(9-35-14(4-2)22(25)40)36-20-11-34-10-19(37-20)27(31,32)33/h5,7-8,10-11,14-17,22-25,35,40-42H,3-4,6,9,12-13H2,1-2H3,(H,36,37)/t14-,15+,16-,17+,22+,23+,24-,25-/m1/s1
InChIKeyLTMCFFZXAXNGGZ-QHLPVAOSSA-N
XLogP2.43
TPSA145.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-4-piperidinol
CID 46831206
1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-3-piperidinol
CID 46831505
2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridin-3-yl]oxyethoxy]pyrazine;2,2,2-trifluoroacetic acid
CID 10007886
2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[2-(1-methylpiperidin-4-yl)oxypyridin-3-yl]oxyethoxy]pyrazine;2,2,2-trifluoroacetic acid
CID 10325057
N-[(3R,4S)-4-ethoxy-1-pyridin-2-yl pyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)pyridin-3-yl]pyrazin-2-amine
CID 11432306
Propan-2-yl 4-[[5-fluoro-2-[[6-(2-hydroxyethoxy)-2-methyl-3-pyridinyl]amino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 11662963
2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[2-(piperidin-3-ylmethoxy)pyridin-3-yl]oxyethoxy]pyrazine;2,2,2-trifluoroacetic acid
CID 11757101
N-[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
CID 69426217
4-[[5-Fluoro-2-[[6-(2-hydroxyethoxy)-2-methyl-3-pyridinyl]amino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 69582425
N-(4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl)-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
CID 72959168
5-[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]pyridin-2-yl]oxypentan-1-amine;2,2,2-trifluoroacetic acid
CID 87955544
2-[[5-[(5-Fluoro-3-methoxy-4-piperidin-4-yloxy-2-pyridinyl)amino]-6-methyl-2-pyridinyl]oxy]ethanol
CID 91133472

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 171557789) is (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is CCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CN1CO[C@H]1[C@@H](O)[C@@H](CC)NC[C@@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is LTMCFFZXAXNGGZ-QHLPVAOSSA-N. The full InChI is InChI=1S/C27H36F6N6O5/c1-3-6-16-23(41)24(42)17(44-21-8-5-7-18(38-21)26(28,29)30)12-39(16)13-43-25-15(9-35-14(4-2)22(25)40)36-20-11-34-10-19(37-20)27(31,32)33/h5,7-8,10-11,14-17,22-25,35,40-42H,3-4,6,9,12-13H2,1-2H3,(H,36,37)/t14-,15+,16-,17+,22+,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 638.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 171557789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).