N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide

C52H56FN7O5 — CID 169157301

IUPACN-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide
SMILESCc1nn(C)cc1N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n(C)c1C)c1ccccc1
InChIInChI=1S/C52H56FN7O5/c1-34-25-37-11-9-10-12-40(37)32-59(34)51(62)46-27-41-31-58(50(61)28-39-15-16-43(29-47(39)53)65-24-21-57-19-22-64-23-20-57)18-17-38(41)26-45(46)48-30-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)49-33-55(4)54-35(49)2/h6-16,26-27,29-30,33-34H,17-25,28,31-32H2,1-5H3/t34-/m1/s1
InChIKeyFILCHOLUTJMNBJ-UUWRZZSWSA-N
MW878.06 g/mol
LogP7.59
Rot. Bonds11

About N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide

N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide (PubChem CID 169157301) has the molecular formula C52H56FN7O5 and a molecular weight of 878.06 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide
PubChem CID169157301
Molecular FormulaC52H56FN7O5
Molecular Weight878.06 g/mol
Exact Mass877.43
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide
SMILESCc1nn(C)cc1N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n(C)c1C)c1ccccc1
InChIInChI=1S/C52H56FN7O5/c1-34-25-37-11-9-10-12-40(37)32-59(34)51(62)46-27-41-31-58(50(61)28-39-15-16-43(29-47(39)53)65-24-21-57-19-22-64-23-20-57)18-17-38(41)26-45(46)48-30-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)49-33-55(4)54-35(49)2/h6-16,26-27,29-30,33-34H,17-25,28,31-32H2,1-5H3/t34-/m1/s1
InChIKeyFILCHOLUTJMNBJ-UUWRZZSWSA-N
XLogP7.59
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide (CID 169157301) is N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide is Cc1nn(C)cc1N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n(C)c1C)c1ccccc1.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide?
The InChIKey is FILCHOLUTJMNBJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C52H56FN7O5/c1-34-25-37-11-9-10-12-40(37)32-59(34)51(62)46-27-41-31-58(50(61)28-39-15-16-43(29-47(39)53)65-24-21-57-19-22-64-23-20-57)18-17-38(41)26-45(46)48-30-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)49-33-55(4)54-35(49)2/h6-16,26-27,29-30,33-34H,17-25,28,31-32H2,1-5H3/t34-/m1/s1.
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide?
N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide has a molecular weight of 878.06 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-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-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).