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

C48H48F3N9O6 — CID 167221413

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 167221413) has the molecular formula C48H48F3N9O6 and a molecular weight of 903.96 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 167221413
• Molecular Formula: C48H48F3N9O6
• Molecular Weight: 903.96 g/mol
• Exact Mass: 903.37
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
• SMILES: COc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CNC(=O)N3CCN(Cc4ccc(-c5c[nH]c6ccncc56)c(OCCc5ccc(-c6cccc7ccncc67)cc5)c4)CC3)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C48H48F3N9O6/c1-64-43-22-42(48(49,50)51)57-46(58-43)56-39-28-66-41(45(62)44(39)61)26-55-47(63)60-18-16-59(17-19-60)27-30-7-10-34(36-25-54-38-12-15-53-24-37(36)38)40(21-30)65-20-13-29-5-8-32(9-6-29)33-4-2-3-31-11-14-52-23-35(31)33/h2-12,14-15,21-25,39,41,44-45,54,61-62H,13,16-20,26-28H2,1H3,(H,55,63)(H,56,57,58)/t39-,41+,44+,45-/m0/s1
• InChIKey: XPCQEXAMOIGUJM-LPWSTQGDSA-N
• XLogP: 6.31
• TPSA: 183.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide (CID 167221413) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide is COc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CNC(=O)N3CCN(Cc4ccc(-c5c[nH]c6ccncc56)c(OCCc5ccc(-c6cccc7ccncc67)cc5)c4)CC3)[C@H](O)[C@@H]2O)n1.

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

The InChIKey is XPCQEXAMOIGUJM-LPWSTQGDSA-N. The full InChI is InChI=1S/C48H48F3N9O6/c1-64-43-22-42(48(49,50)51)57-46(58-43)56-39-28-66-41(45(62)44(39)61)26-55-47(63)60-18-16-59(17-19-60)27-30-7-10-34(36-25-54-38-12-15-53-24-37(36)38)40(21-30)65-20-13-29-5-8-32(9-6-29)33-4-2-3-31-11-14-52-23-35(31)33/h2-12,14-15,21-25,39,41,44-45,54,61-62H,13,16-20,26-28H2,1H3,(H,55,63)(H,56,57,58)/t39-,41+,44+,45-/m0/s1.

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 903.96 g/mol, XLogP of 6.31, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]-4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 167221413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).