5-[2-[2-[5-fluoro-2-methyl-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

C52H56FN7O5 — CID 169157198

IUPAC5-[2-[2-[5-fluoro-2-methyl-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
SMILESCc1cc(OCCN2CCOCC2)c(F)cc1CC(=O)N1CCc2cc(-c3cc(C(=O)N(c4ccccc4)c4cnn(C)c4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3C)cc2C1
InChIInChI=1S/C52H56FN7O5/c1-34-23-49(65-22-19-57-17-20-64-21-18-57)47(53)27-40(34)28-50(61)58-16-15-38-25-45(46(26-41(38)31-58)51(62)59-32-39-12-10-9-11-37(39)24-35(59)2)48-29-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)43-30-54-55(4)33-43/h6-14,23,25-27,29-30,33,35H,15-22,24,28,31-32H2,1-5H3/t35-/m1/s1
InChIKeyRHFSMWBRGXITRM-PGUFJCEWSA-N
MW878.06 g/mol
LogP7.59
Rot. Bonds11

About 5-[2-[2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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 169157198) has the molecular formula C52H56FN7O5 and a molecular weight of 878.06 g/mol. Its IUPAC name is 5-[2-[2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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 CID169157198
Molecular FormulaC52H56FN7O5
Molecular Weight878.06 g/mol
Exact Mass877.43
IUPAC Name5-[2-[2-[5-fluoro-2-methyl-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
SMILESCc1cc(OCCN2CCOCC2)c(F)cc1CC(=O)N1CCc2cc(-c3cc(C(=O)N(c4ccccc4)c4cnn(C)c4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3C)cc2C1
InChIInChI=1S/C52H56FN7O5/c1-34-23-49(65-22-19-57-17-20-64-21-18-57)47(53)27-40(34)28-50(61)58-16-15-38-25-45(46(26-41(38)31-58)51(62)59-32-39-12-10-9-11-37(39)24-35(59)2)48-29-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)43-30-54-55(4)33-43/h6-14,23,25-27,29-30,33,35H,15-22,24,28,31-32H2,1-5H3/t35-/m1/s1
InChIKeyRHFSMWBRGXITRM-PGUFJCEWSA-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 5-[2-[2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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 169157198) is 5-[2-[2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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 Cc1cc(OCCN2CCOCC2)c(F)cc1CC(=O)N1CCc2cc(-c3cc(C(=O)N(c4ccccc4)c4cnn(C)c4)c(C)n3C)c(C(=O)N3Cc4ccccc4C[C@H]3C)cc2C1.
What is the InChIKey of 5-[2-[2-[5-fluoro-2-methyl-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 RHFSMWBRGXITRM-PGUFJCEWSA-N. The full InChI is InChI=1S/C52H56FN7O5/c1-34-23-49(65-22-19-57-17-20-64-21-18-57)47(53)27-40(34)28-50(61)58-16-15-38-25-45(46(26-41(38)31-58)51(62)59-32-39-12-10-9-11-37(39)24-35(59)2)48-29-44(36(3)56(48)5)52(63)60(42-13-7-6-8-14-42)43-30-54-55(4)33-43/h6-14,23,25-27,29-30,33,35H,15-22,24,28,31-32H2,1-5H3/t35-/m1/s1.
What are the key properties of 5-[2-[2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-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 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 5-[2-[2-[5-fluoro-2-methyl-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 169157198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).