N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

C51H54FN7O5 — CID 169157225

About N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 169157225) has the molecular formula C51H54FN7O5 and a molecular weight of 864.03 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 169157225
• Molecular Formula: C51H54FN7O5
• Molecular Weight: 864.03 g/mol
• Exact Mass: 863.42
• IUPAC Name: N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccc(F)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
• InChI: InChI=1S/C51H54FN7O5/c1-34-25-37-7-5-6-8-39(37)32-58(34)50(61)47-28-40-31-57(49(60)26-36-9-15-44(16-10-36)64-24-21-56-19-22-63-23-20-56)18-17-38(40)27-46(47)48-29-45(35(2)55(48)4)51(62)59(43-30-53-54(3)33-43)42-13-11-41(52)12-14-42/h5-16,27-30,33-34H,17-26,31-32H2,1-4H3/t34-/m1/s1
• InChIKey: QREVGBGXURBDSI-UUWRZZSWSA-N
• XLogP: 7.28
• TPSA: 105.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.03
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 169157225) is N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(F)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C.

What is the InChIKey of N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is QREVGBGXURBDSI-UUWRZZSWSA-N. The full InChI is InChI=1S/C51H54FN7O5/c1-34-25-37-7-5-6-8-39(37)32-58(34)50(61)47-28-40-31-57(49(60)26-36-9-15-44(16-10-36)64-24-21-56-19-22-63-23-20-56)18-17-38(40)27-46(47)48-29-45(35(2)55(48)4)51(62)59(43-30-53-54(3)33-43)42-13-11-41(52)12-14-42/h5-16,27-30,33-34H,17-26,31-32H2,1-4H3/t34-/m1/s1.

What are the key properties of N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?

N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 864.03 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 169157225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).