5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C44H46F2N4O5 — CID 168969659

IUPAC5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(C(F)F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H46F2N4O5/c1-28-32(10-7-11-41(28)54-4)25-49(34-13-15-36(51)16-14-34)44(53)38-24-40(47(3)29(38)2)39-23-31(42(45)46)12-17-37(39)43(52)50-26-33-9-6-5-8-30(33)22-35(50)27-48-18-20-55-21-19-48/h5-17,23-24,35,42,51H,18-22,25-27H2,1-4H3/t35-/m0/s1
InChIKeyGAXBSGCOBDSRCL-DHUJRADRSA-N
MW748.87 g/mol
LogP7.71
Rot. Bonds10

About 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969659) has the molecular formula C44H46F2N4O5 and a molecular weight of 748.87 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID168969659
Molecular FormulaC44H46F2N4O5
Molecular Weight748.87 g/mol
Exact Mass748.34
IUPAC Name5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(C(F)F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H46F2N4O5/c1-28-32(10-7-11-41(28)54-4)25-49(34-13-15-36(51)16-14-34)44(53)38-24-40(47(3)29(38)2)39-23-31(42(45)46)12-17-37(39)43(52)50-26-33-9-6-5-8-30(33)22-35(50)27-48-18-20-55-21-19-48/h5-17,23-24,35,42,51H,18-22,25-27H2,1-4H3/t35-/m0/s1
InChIKeyGAXBSGCOBDSRCL-DHUJRADRSA-N
XLogP7.71
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969659) is 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(C(F)F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is GAXBSGCOBDSRCL-DHUJRADRSA-N. The full InChI is InChI=1S/C44H46F2N4O5/c1-28-32(10-7-11-41(28)54-4)25-49(34-13-15-36(51)16-14-34)44(53)38-24-40(47(3)29(38)2)39-23-31(42(45)46)12-17-37(39)43(52)50-26-33-9-6-5-8-30(33)22-35(50)27-48-18-20-55-21-19-48/h5-17,23-24,35,42,51H,18-22,25-27H2,1-4H3/t35-/m0/s1.
What are the key properties of 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 748.87 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).