N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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

C47H47F3N10O4 — CID 167221411

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 167221411) has the molecular formula C47H47F3N10O4 and a molecular weight of 872.95 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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: 167221411
• Molecular Formula: C47H47F3N10O4
• Molecular Weight: 872.95 g/mol
• Exact Mass: 872.37
• IUPAC Name: N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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: O=C(NC[C@H]1NC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
• InChI: InChI=1S/C47H47F3N10O4/c48-47(49,50)42-26-53-27-43(58-42)57-40-25-55-39(44(61)45(40)62)24-56-46(63)60-17-15-59(16-18-60)28-30-6-9-34(36-23-54-38-11-14-52-22-37(36)38)41(20-30)64-19-12-29-4-7-32(8-5-29)33-3-1-2-31-10-13-51-21-35(31)33/h1-11,13-14,20-23,26-27,39-40,44-45,54-55,61-62H,12,15-19,24-25,28H2,(H,56,63)(H,57,58)/t39-,40+,44+,45-/m1/s1
• InChIKey: YFIVSEIMXWBPEP-BXCLVBBGSA-N
• XLogP: 5.88
• TPSA: 176.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	872.95
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 167221411) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 O=C(NC[C@H]1NC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1.

What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 YFIVSEIMXWBPEP-BXCLVBBGSA-N. The full InChI is InChI=1S/C47H47F3N10O4/c48-47(49,50)42-26-53-27-43(58-42)57-40-25-55-39(44(61)45(40)62)24-56-46(63)60-17-15-59(16-18-60)28-30-6-9-34(36-23-54-38-11-14-52-22-37(36)38)41(20-30)64-19-12-29-4-7-32(8-5-29)33-3-1-2-31-10-13-51-21-35(31)33/h1-11,13-14,20-23,26-27,39-40,44-45,54-55,61-62H,12,15-19,24-25,28H2,(H,56,63)(H,57,58)/t39-,40+,44+,45-/m1/s1.

What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 872.95 g/mol, XLogP of 5.88, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-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 167221411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).