N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

C58H66F3N9O11 — CID 171399913

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
SMILESO=C(COCCOCCOCCOCCOCC(=O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C58H66F3N9O11/c59-58(60,61)52-33-64-34-53(68-52)67-49-36-81-51(57(74)56(49)73)32-66-54(71)37-78-26-24-76-22-20-75-21-23-77-25-27-79-38-55(72)70-17-15-69(16-18-70)35-40-6-9-44(46-31-65-48-11-14-63-30-47(46)48)50(28-40)80-19-12-39-4-7-42(8-5-39)43-3-1-2-41-10-13-62-29-45(41)43/h1-11,13-14,28-31,33-34,49,51,56-57,65,73-74H,12,15-27,32,35-38H2,(H,66,71)(H,67,68)/t49-,51+,56+,57-/m0/s1
InChIKeyUVJWQPKAJOCKEG-RQZANFEDSA-N
MW1122.21 g/mol
LogP5.32
Rot. Bonds28

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 171399913) has the molecular formula C58H66F3N9O11 and a molecular weight of 1122.21 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
PubChem CID171399913
Molecular FormulaC58H66F3N9O11
Molecular Weight1122.21 g/mol
Exact Mass1121.48
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
SMILESO=C(COCCOCCOCCOCCOCC(=O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C58H66F3N9O11/c59-58(60,61)52-33-64-34-53(68-52)67-49-36-81-51(57(74)56(49)73)32-66-54(71)37-78-26-24-76-22-20-75-21-23-77-25-27-79-38-55(72)70-17-15-69(16-18-70)35-40-6-9-44(46-31-65-48-11-14-63-30-47(46)48)50(28-40)80-19-12-39-4-7-42(8-5-39)43-3-1-2-41-10-13-62-29-45(41)43/h1-11,13-14,28-31,33-34,49,51,56-57,65,73-74H,12,15-27,32,35-38H2,(H,66,71)(H,67,68)/t49-,51+,56+,57-/m0/s1
InChIKeyUVJWQPKAJOCKEG-RQZANFEDSA-N
XLogP5.32
TPSA237.10 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.21
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 171399913) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is O=C(COCCOCCOCCOCCOCC(=O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?
The InChIKey is UVJWQPKAJOCKEG-RQZANFEDSA-N. The full InChI is InChI=1S/C58H66F3N9O11/c59-58(60,61)52-33-64-34-53(68-52)67-49-36-81-51(57(74)56(49)73)32-66-54(71)37-78-26-24-76-22-20-75-21-23-77-25-27-79-38-55(72)70-17-15-69(16-18-70)35-40-6-9-44(46-31-65-48-11-14-63-30-47(46)48)50(28-40)80-19-12-39-4-7-42(8-5-39)43-3-1-2-41-10-13-62-29-45(41)43/h1-11,13-14,28-31,33-34,49,51,56-57,65,73-74H,12,15-27,32,35-38H2,(H,66,71)(H,67,68)/t49-,51+,56+,57-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 1122.21 g/mol, XLogP of 5.32, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 171399913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).