5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

C41H43FN4O5S — CID 112500270

IUPAC5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNS(=O)(=O)CCc3ccc(F)cc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C41H43FN4O5S/c1-27-23-31-7-5-6-8-32(31)26-46(27)41(49)36-18-11-30(19-21-43-52(50,51)22-20-29-9-12-33(42)13-10-29)24-38(36)39-25-37(28(2)44(39)3)40(48)45(4)34-14-16-35(47)17-15-34/h5-18,24-25,27,43,47H,19-23,26H2,1-4H3/t27-/m1/s1
InChIKeySQWXTFPGXWCRRO-HHHXNRCGSA-N
MW722.88 g/mol
LogP6.41
Rot. Bonds11

About 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (PubChem CID 112500270) has the molecular formula C41H43FN4O5S and a molecular weight of 722.88 g/mol. Its IUPAC name is 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
PubChem CID112500270
Molecular FormulaC41H43FN4O5S
Molecular Weight722.88 g/mol
Exact Mass722.29
IUPAC Name5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNS(=O)(=O)CCc3ccc(F)cc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C41H43FN4O5S/c1-27-23-31-7-5-6-8-32(31)26-46(27)41(49)36-18-11-30(19-21-43-52(50,51)22-20-29-9-12-33(42)13-10-29)24-38(36)39-25-37(28(2)44(39)3)40(48)45(4)34-14-16-35(47)17-15-34/h5-18,24-25,27,43,47H,19-23,26H2,1-4H3/t27-/m1/s1
InChIKeySQWXTFPGXWCRRO-HHHXNRCGSA-N
XLogP6.41
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (CID 112500270) is 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CCNS(=O)(=O)CCc3ccc(F)cc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The InChIKey is SQWXTFPGXWCRRO-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H43FN4O5S/c1-27-23-31-7-5-6-8-32(31)26-46(27)41(49)36-18-11-30(19-21-43-52(50,51)22-20-29-9-12-33(42)13-10-29)24-38(36)39-25-37(28(2)44(39)3)40(48)45(4)34-14-16-35(47)17-15-34/h5-18,24-25,27,43,47H,19-23,26H2,1-4H3/t27-/m1/s1.
What are the key properties of 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide has a molecular weight of 722.88 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).