N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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

C60H66F3N9O5 — CID 169157623

About N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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 169157623) has the molecular formula C60H66F3N9O5 and a molecular weight of 1050.24 g/mol. Its IUPAC name is N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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: 169157623
• Molecular Formula: C60H66F3N9O5
• Molecular Weight: 1050.24 g/mol
• Exact Mass: 1049.51
• IUPAC Name: N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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(OCCN4CCN(C)CC4)cc2F)CC3)n1C
• InChI: InChI=1S/C60H66F3N9O5/c1-39-51(59(76)72(46-13-15-49(73)16-14-46)55-32-47(35-64)71(40(55)2)60(62)63)34-56(66(39)4)52-29-42-18-21-69(57(74)31-43-12-17-50(33-54(43)61)77-27-26-67-24-22-65(3)23-25-67)36-45(42)30-53(52)58(75)70-37-44-11-7-6-10-41(44)28-48(70)38-68-19-8-5-9-20-68/h6-7,10-17,29-30,32-34,48,60,73H,5,8-9,18-28,31,36-38H2,1-4H3/t48-/m0/s1
• InChIKey: WLDBWZGONBZRCZ-DYVQZXGMSA-N
• XLogP: 9.01
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.24
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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 169157623) is N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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(OCCN4CCN(C)CC4)cc2F)CC3)n1C.

What is the InChIKey of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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 WLDBWZGONBZRCZ-DYVQZXGMSA-N. The full InChI is InChI=1S/C60H66F3N9O5/c1-39-51(59(76)72(46-13-15-49(73)16-14-46)55-32-47(35-64)71(40(55)2)60(62)63)34-56(66(39)4)52-29-42-18-21-69(57(74)31-43-12-17-50(33-54(43)61)77-27-26-67-24-22-65(3)23-25-67)36-45(42)30-53(52)58(75)70-37-44-11-7-6-10-41(44)28-48(70)38-68-19-8-5-9-20-68/h6-7,10-17,29-30,32-34,48,60,73H,5,8-9,18-28,31,36-38H2,1-4H3/t48-/m0/s1.

What are the key properties of N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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 1050.24 g/mol, XLogP of 9.01, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(difluoromethyl)-2-methylpyrrol-3-yl]-5-[2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)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 169157623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).