N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C54H55F2N7O5 — CID 169157520

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 169157520) has the molecular formula C54H55F2N7O5 and a molecular weight of 920.07 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 169157520
• Molecular Formula: C54H55F2N7O5
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.42
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CN(C(=O)Cc3ccc(OCCN5CCC(F)(F)C5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C54H55F2N7O5/c1-34-24-38-8-6-7-9-40(38)32-62(34)52(66)48-27-41-31-61(51(65)25-37-10-16-45(17-11-37)68-23-22-60-21-19-54(55,56)33-60)20-18-39(41)26-47(48)50-29-46(35(2)59(50)5)53(67)63(42-12-14-44(64)15-13-42)49-28-43(30-57)58(4)36(49)3/h6-17,26-29,34,64H,18-25,31-33H2,1-5H3/t34-/m1/s1
• InChIKey: HGAYCJJDUOAQLC-UUWRZZSWSA-N
• XLogP: 8.64
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 169157520) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CN(C(=O)Cc3ccc(OCCN5CCC(F)(F)C5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.

What is the InChIKey of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is HGAYCJJDUOAQLC-UUWRZZSWSA-N. The full InChI is InChI=1S/C54H55F2N7O5/c1-34-24-38-8-6-7-9-40(38)32-62(34)52(66)48-27-41-31-61(51(65)25-37-10-16-45(17-11-37)68-23-22-60-21-19-54(55,56)33-60)20-18-39(41)26-47(48)50-29-46(35(2)59(50)5)53(67)63(42-12-14-44(64)15-13-42)49-28-43(30-57)58(4)36(49)3/h6-17,26-29,34,64H,18-25,31-33H2,1-5H3/t34-/m1/s1.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 920.07 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 169157520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).