N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C60H67F2N9O5 — CID 169157489

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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 169157489) has the molecular formula C60H67F2N9O5 and a molecular weight of 1032.25 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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: 169157489
• Molecular Formula: C60H67F2N9O5
• Molecular Weight: 1032.25 g/mol
• Exact Mass: 1031.52
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCCC3)CN(C(=O)Cc3ccc(OCCN5CCN(CC(F)F)CC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C60H67F2N9O5/c1-40-52(60(75)71(47-13-15-50(72)16-14-47)55-33-48(35-63)64(3)41(55)2)34-56(65(40)4)53-31-44-19-22-69(58(73)29-42-11-17-51(18-12-42)76-28-27-66-23-25-68(26-24-66)39-57(61)62)36-46(44)32-54(53)59(74)70-37-45-10-6-5-9-43(45)30-49(70)38-67-20-7-8-21-67/h5-6,9-18,31-34,49,57,72H,7-8,19-30,36-39H2,1-4H3/t49-/m0/s1
• InChIKey: MHOLYSTVATVYRO-GGCSAXROSA-N
• XLogP: 8.26
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.25
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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 169157489) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCCC3)CN(C(=O)Cc3ccc(OCCN5CCN(CC(F)F)CC5)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-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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 MHOLYSTVATVYRO-GGCSAXROSA-N. The full InChI is InChI=1S/C60H67F2N9O5/c1-40-52(60(75)71(47-13-15-50(72)16-14-47)55-33-48(35-63)64(3)41(55)2)34-56(65(40)4)53-31-44-19-22-69(58(73)29-42-11-17-51(18-12-42)76-28-27-66-23-25-68(26-24-66)39-57(61)62)36-46(44)32-54(53)59(74)70-37-45-10-6-5-9-43(45)30-49(70)38-67-20-7-8-21-67/h5-6,9-18,31-34,49,57,72H,7-8,19-30,36-39H2,1-4H3/t49-/m0/s1.

What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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-1,2-dimethylpyrrol-3-yl)-5-[2-[2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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 1032.25 g/mol, XLogP of 8.26, 15 rotatable bonds, 1 hydrogen bond donors, and 11 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-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetyl]-7-[(3S)-3-(pyrrolidin-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 169157489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).