2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

C29H35F2N5O4S — CID 156706949

IUPAC2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)C3=N/C(NS(=O)(=O)C4CC4)=C\CC/C(C(F)(F)CC)=C\3)cc2)n1
InChIInChI=1S/C29H35F2N5O4S/c1-5-29(30,31)20-8-7-9-25(36-41(38,39)22-14-15-22)35-24(16-20)28(3,4)27(37)33-21-12-10-19(11-13-21)23-17-32-18-26(34-23)40-6-2/h9-13,16-18,22,36H,5-8,14-15H2,1-4H3,(H,33,37)/b20-16+,25-9+,35-24+
InChIKeyCLRCZDPKFIMUIV-ALSFYESRSA-N
MW587.69 g/mol
LogP5.64
Rot. Bonds11

About 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (PubChem CID 156706949) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
PubChem CID156706949
Molecular FormulaC29H35F2N5O4S
Molecular Weight587.69 g/mol
Exact Mass587.24
IUPAC Name2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)C3=N/C(NS(=O)(=O)C4CC4)=C\CC/C(C(F)(F)CC)=C\3)cc2)n1
InChIInChI=1S/C29H35F2N5O4S/c1-5-29(30,31)20-8-7-9-25(36-41(38,39)22-14-15-22)35-24(16-20)28(3,4)27(37)33-21-12-10-19(11-13-21)23-17-32-18-26(34-23)40-6-2/h9-13,16-18,22,36H,5-8,14-15H2,1-4H3,(H,33,37)/b20-16+,25-9+,35-24+
InChIKeyCLRCZDPKFIMUIV-ALSFYESRSA-N
XLogP5.64
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (CID 156706949) is 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)C3=N/C(NS(=O)(=O)C4CC4)=C\CC/C(C(F)(F)CC)=C\3)cc2)n1.
What is the InChIKey of 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The InChIKey is CLRCZDPKFIMUIV-ALSFYESRSA-N. The full InChI is InChI=1S/C29H35F2N5O4S/c1-5-29(30,31)20-8-7-9-25(36-41(38,39)22-14-15-22)35-24(16-20)28(3,4)27(37)33-21-12-10-19(11-13-21)23-17-32-18-26(34-23)40-6-2/h9-13,16-18,22,36H,5-8,14-15H2,1-4H3,(H,33,37)/b20-16+,25-9+,35-24+.
What are the key properties of 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide has a molecular weight of 587.69 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,2E,6E)-2-(cyclopropylsulfonylamino)-6-(1,1-difluoropropyl)-4,5-dihydroazocin-8-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 156706949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).