3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide

C32H31F2N3O5S — CID 90096263

IUPAC3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)NS(=O)(=O)C3CC3)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C32H31F2N3O5S/c1-20(21-6-9-24(33)10-7-21)35-31(39)22-8-17-29-23(18-22)19-27(37(32(29)40)26-13-11-25(34)12-14-26)4-2-3-5-30(38)36-43(41,42)28-15-16-28/h6-14,17-20,28H,2-5,15-16H2,1H3,(H,35,39)(H,36,38)/t20-/m1/s1
InChIKeyDWNIWJSOUVNQQS-HXUWFJFHSA-N
MW607.68 g/mol
LogP5.08
Rot. Bonds11

About 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide

3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide (PubChem CID 90096263) has the molecular formula C32H31F2N3O5S and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide
PubChem CID90096263
Molecular FormulaC32H31F2N3O5S
Molecular Weight607.68 g/mol
Exact Mass607.20
IUPAC Name3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)NS(=O)(=O)C3CC3)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C32H31F2N3O5S/c1-20(21-6-9-24(33)10-7-21)35-31(39)22-8-17-29-23(18-22)19-27(37(32(29)40)26-13-11-25(34)12-14-26)4-2-3-5-30(38)36-43(41,42)28-15-16-28/h6-14,17-20,28H,2-5,15-16H2,1H3,(H,35,39)(H,36,38)/t20-/m1/s1
InChIKeyDWNIWJSOUVNQQS-HXUWFJFHSA-N
XLogP5.08
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide?
The IUPAC name of 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide (CID 90096263) is 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide.
What is the SMILES notation for 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide?
The canonical SMILES for 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide is C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)NS(=O)(=O)C3CC3)cc2c1)c1ccc(F)cc1.
What is the InChIKey of 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide?
The InChIKey is DWNIWJSOUVNQQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H31F2N3O5S/c1-20(21-6-9-24(33)10-7-21)35-31(39)22-8-17-29-23(18-22)19-27(37(32(29)40)26-13-11-25(34)12-14-26)4-2-3-5-30(38)36-43(41,42)28-15-16-28/h6-14,17-20,28H,2-5,15-16H2,1H3,(H,35,39)(H,36,38)/t20-/m1/s1.
What are the key properties of 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide?
3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide has a molecular weight of 607.68 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylsulfonylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-oxoisoquinoline-6-carboxamide is sourced from PubChem (CID 90096263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).