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

C59H61F3N10O6 — CID 167222080

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

2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 167222080) has the molecular formula C59H61F3N10O6 and a molecular weight of 1063.19 g/mol. Its IUPAC name is 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 167222080
• Molecular Formula: C59H61F3N10O6
• Molecular Weight: 1063.19 g/mol
• Exact Mass: 1062.47
• IUPAC Name: 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone
• SMILES: O=C(COc1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
• InChI: InChI=1S/C59H61F3N10O6/c60-59(61,62)54-32-65-33-55(68-54)67-51-37-78-53(58(75)57(51)74)36-71-21-19-69(20-22-71)34-40-6-11-44(12-7-40)77-38-56(73)72-25-23-70(24-26-72)35-41-8-13-46(48-31-66-50-15-18-64-30-49(48)50)52(28-41)76-27-16-39-4-9-43(10-5-39)45-3-1-2-42-14-17-63-29-47(42)45/h1-15,17-18,28-33,51,53,57-58,66,74-75H,16,19-27,34-38H2,(H,67,68)/t51-,53+,57+,58-/m0/s1
• InChIKey: OETZGBHWUBQJDE-YKMQIWBPSA-N
• XLogP: 7.32
• TPSA: 177.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.19
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone (CID 167222080) is 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone is O=C(COc1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1.

What is the InChIKey of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is OETZGBHWUBQJDE-YKMQIWBPSA-N. The full InChI is InChI=1S/C59H61F3N10O6/c60-59(61,62)54-32-65-33-55(68-54)67-51-37-78-53(58(75)57(51)74)36-71-21-19-69(20-22-71)34-40-6-11-44(12-7-40)77-38-56(73)72-25-23-70(24-26-72)35-41-8-13-46(48-31-66-50-15-18-64-30-49(48)50)52(28-41)76-27-16-39-4-9-43(10-5-39)45-3-1-2-42-14-17-63-29-47(42)45/h1-15,17-18,28-33,51,53,57-58,66,74-75H,16,19-27,34-38H2,(H,67,68)/t51-,53+,57+,58-/m0/s1.

What are the key properties of 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone?

2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 1063.19 g/mol, XLogP of 7.32, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-1-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167222080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).