N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide

C48H50F3N9O5 — CID 167221410

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide (PubChem CID 167221410) has the molecular formula C48H50F3N9O5 and a molecular weight of 889.98 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]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide
• PubChem CID: 167221410
• Molecular Formula: C48H50F3N9O5
• Molecular Weight: 889.98 g/mol
• Exact Mass: 889.39
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide
• SMILES: CC1CC(c2c[nH]c3ccncc23)=C(OCCc2ccc(-c3cccc4ccncc34)cc2)C=C1CN1CCN(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C48H50F3N9O5/c1-29-19-35(37-23-55-39-10-13-53-22-38(37)39)41(64-18-11-30-5-7-32(8-6-30)34-4-2-3-31-9-12-52-21-36(31)34)20-33(29)27-59-14-16-60(17-15-59)47(63)56-24-42-46(62)45(61)40(28-65-42)57-44-26-54-25-43(58-44)48(49,50)51/h2-10,12-13,20-23,25-26,29,40,42,45-46,55,61-62H,11,14-19,24,27-28H2,1H3,(H,56,63)(H,57,58)/t29?,40-,42+,45+,46-/m0/s1
• InChIKey: WSBJUFUDQFTAKC-HMAQUEQYSA-N
• XLogP: 6.45
• TPSA: 173.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide?

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide (CID 167221410) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide.

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]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide?

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide is CC1CC(c2c[nH]c3ccncc23)=C(OCCc2ccc(-c3cccc4ccncc34)cc2)C=C1CN1CCN(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.

What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide?

The InChIKey is WSBJUFUDQFTAKC-HMAQUEQYSA-N. The full InChI is InChI=1S/C48H50F3N9O5/c1-29-19-35(37-23-55-39-10-13-53-22-38(37)39)41(64-18-11-30-5-7-32(8-6-30)34-4-2-3-31-9-12-52-21-36(31)34)20-33(29)27-59-14-16-60(17-15-59)47(63)56-24-42-46(62)45(61)40(28-65-42)57-44-26-54-25-43(58-44)48(49,50)51/h2-10,12-13,20-23,25-26,29,40,42,45-46,55,61-62H,11,14-19,24,27-28H2,1H3,(H,56,63)(H,57,58)/t29?,40-,42+,45+,46-/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]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide?

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide has a molecular weight of 889.98 g/mol, XLogP of 6.45, 12 rotatable bonds, 5 hydrogen bond donors, and 11 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]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-6-methyl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexa-1,3-dien-1-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 167221410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).