N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C59H64F2N8O5 — CID 169157234

About N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 169157234) has the molecular formula C59H64F2N8O5 and a molecular weight of 1003.21 g/mol. Its IUPAC name is N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 169157234
• Molecular Formula: C59H64F2N8O5
• Molecular Weight: 1003.21 g/mol
• Exact Mass: 1002.50
• IUPAC Name: N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C(F)F)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCCCC2)CN(C(=O)Cc2ccc(OCCN(C)C4CC4)cc2)CC3)n1C
• InChI: InChI=1S/C59H64F2N8O5/c1-38-51(58(73)69(46-16-18-49(70)19-17-46)54-32-47(34-62)68(39(54)2)59(60)61)33-55(64(38)4)52-30-42-22-25-66(56(71)28-40-12-20-50(21-13-40)74-27-26-63(3)45-14-15-45)35-44(42)31-53(52)57(72)67-36-43-11-7-6-10-41(43)29-48(67)37-65-23-8-5-9-24-65/h6-7,10-13,16-21,30-33,45,48,59,70H,5,8-9,14-15,22-29,35-37H2,1-4H3/t48-/m0/s1
• InChIKey: LBRSLQJCCCHUIH-DYVQZXGMSA-N
• XLogP: 9.71
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.21
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 169157234) is N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C(F)F)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCCCC2)CN(C(=O)Cc2ccc(OCCN(C)C4CC4)cc2)CC3)n1C.

What is the InChIKey of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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 LBRSLQJCCCHUIH-DYVQZXGMSA-N. The full InChI is InChI=1S/C59H64F2N8O5/c1-38-51(58(73)69(46-16-18-49(70)19-17-46)54-32-47(34-62)68(39(54)2)59(60)61)33-55(64(38)4)52-30-42-22-25-66(56(71)28-40-12-20-50(21-13-40)74-27-26-63(3)45-14-15-45)35-44(42)31-53(52)57(72)67-36-43-11-7-6-10-41(43)29-48(67)37-65-23-8-5-9-24-65/h6-7,10-13,16-21,30-33,45,48,59,70H,5,8-9,14-15,22-29,35-37H2,1-4H3/t48-/m0/s1.

What are the key properties of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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 1003.21 g/mol, XLogP of 9.71, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[4-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]acetyl]-7-[(3S)-3-(piperidin-1-ylmethyl)-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 169157234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).