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

C51H54FN7O5 — CID 169157122

IUPAC5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C
InChIInChI=1S/C51H54FN7O5/c1-34-24-36-10-8-9-11-39(36)32-58(34)50(61)46-26-40-31-57(49(60)27-38-14-15-43(28-47(38)52)64-23-20-56-18-21-63-22-19-56)17-16-37(40)25-45(46)48-29-44(35(2)55(48)4)51(62)59(41-12-6-5-7-13-41)42-30-53-54(3)33-42/h5-15,25-26,28-30,33-34H,16-24,27,31-32H2,1-4H3/t34-/m1/s1
InChIKeyITDZSSBMACKOKX-UUWRZZSWSA-N
MW864.03 g/mol
LogP7.28
Rot. Bonds11

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

5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (PubChem CID 169157122) has the molecular formula C51H54FN7O5 and a molecular weight of 864.03 g/mol. Its IUPAC name is 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
PubChem CID169157122
Molecular FormulaC51H54FN7O5
Molecular Weight864.03 g/mol
Exact Mass863.42
IUPAC Name5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C
InChIInChI=1S/C51H54FN7O5/c1-34-24-36-10-8-9-11-39(36)32-58(34)50(61)46-26-40-31-57(49(60)27-38-14-15-43(28-47(38)52)64-23-20-56-18-21-63-22-19-56)17-16-37(40)25-45(46)48-29-44(35(2)55(48)4)51(62)59(41-12-6-5-7-13-41)42-30-53-54(3)33-42/h5-15,25-26,28-30,33-34H,16-24,27,31-32H2,1-4H3/t34-/m1/s1
InChIKeyITDZSSBMACKOKX-UUWRZZSWSA-N
XLogP7.28
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.03
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide (CID 169157122) is 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C.
What is the InChIKey of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
The InChIKey is ITDZSSBMACKOKX-UUWRZZSWSA-N. The full InChI is InChI=1S/C51H54FN7O5/c1-34-24-36-10-8-9-11-39(36)32-58(34)50(61)46-26-40-31-57(49(60)27-38-14-15-43(28-47(38)52)64-23-20-56-18-21-63-22-19-56)17-16-37(40)25-45(46)48-29-44(35(2)55(48)4)51(62)59(41-12-6-5-7-13-41)42-30-53-54(3)33-42/h5-15,25-26,28-30,33-34H,16-24,27,31-32H2,1-4H3/t34-/m1/s1.
What are the key properties of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide?
5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-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 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).