N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide

C29H38F2N6O4S — CID 23448149

IUPACN-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide
SMILESCCC(=O)Nc1c(C2CCCC2)cccc1S(=O)(=O)NC(CCCc1cnc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C29H38F2N6O4S/c1-2-26(38)35-27-22(19-7-3-4-8-19)10-6-12-24(27)42(40,41)36-23(11-5-9-21-17-34-25(32)18-33-21)29(39)37-15-13-20(14-16-37)28(30)31/h6,10,12,17-19,23,36H,2-5,7-9,11,13-16H2,1H3,(H2,32,34)(H,35,38)
InChIKeyAEEUSDVIIQDXCF-UHFFFAOYSA-N
MW604.72 g/mol
LogP4.51
Rot. Bonds11

About N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide

N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide (PubChem CID 23448149) has the molecular formula C29H38F2N6O4S and a molecular weight of 604.72 g/mol. Its IUPAC name is N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide
PubChem CID23448149
Molecular FormulaC29H38F2N6O4S
Molecular Weight604.72 g/mol
Exact Mass604.26
IUPAC NameN-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide
SMILESCCC(=O)Nc1c(C2CCCC2)cccc1S(=O)(=O)NC(CCCc1cnc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C29H38F2N6O4S/c1-2-26(38)35-27-22(19-7-3-4-8-19)10-6-12-24(27)42(40,41)36-23(11-5-9-21-17-34-25(32)18-33-21)29(39)37-15-13-20(14-16-37)28(30)31/h6,10,12,17-19,23,36H,2-5,7-9,11,13-16H2,1H3,(H2,32,34)(H,35,38)
InChIKeyAEEUSDVIIQDXCF-UHFFFAOYSA-N
XLogP4.51
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide?
The IUPAC name of N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide (CID 23448149) is N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide.
What is the SMILES notation for N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide?
The canonical SMILES for N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide is CCC(=O)Nc1c(C2CCCC2)cccc1S(=O)(=O)NC(CCCc1cnc(N)cn1)C(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide?
The InChIKey is AEEUSDVIIQDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O4S/c1-2-26(38)35-27-22(19-7-3-4-8-19)10-6-12-24(27)42(40,41)36-23(11-5-9-21-17-34-25(32)18-33-21)29(39)37-15-13-20(14-16-37)28(30)31/h6,10,12,17-19,23,36H,2-5,7-9,11,13-16H2,1H3,(H2,32,34)(H,35,38).
What are the key properties of N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide?
N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide has a molecular weight of 604.72 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(5-aminopyrazin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-cyclopentylphenyl]propanamide is sourced from PubChem (CID 23448149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).