N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide

C22H27F3N6O5S — CID 22943453

IUPACN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)c(=O)n1CC(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C22H27F3N6O5S/c1-14-8-9-18(30-37(35,36)13-15-5-2-3-7-17(15)22(23,24)25)20(34)31(14)11-19(33)29-16(12-32)6-4-10-28-21(26)27/h2-3,5,7-9,12,16,30H,4,6,10-11,13H2,1H3,(H,29,33)(H4,26,27,28)
InChIKeyDGIBJLNNMDHQTE-UHFFFAOYSA-N
MW544.56 g/mol
LogP0.85
Rot. Bonds12

About N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide

N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide (PubChem CID 22943453) has the molecular formula C22H27F3N6O5S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
PubChem CID22943453
Molecular FormulaC22H27F3N6O5S
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC NameN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)c(=O)n1CC(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C22H27F3N6O5S/c1-14-8-9-18(30-37(35,36)13-15-5-2-3-7-17(15)22(23,24)25)20(34)31(14)11-19(33)29-16(12-32)6-4-10-28-21(26)27/h2-3,5,7-9,12,16,30H,4,6,10-11,13H2,1H3,(H,29,33)(H4,26,27,28)
InChIKeyDGIBJLNNMDHQTE-UHFFFAOYSA-N
XLogP0.85
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide (CID 22943453) is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)c(=O)n1CC(=O)NC(C=O)CCCN=C(N)N.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?
The InChIKey is DGIBJLNNMDHQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O5S/c1-14-8-9-18(30-37(35,36)13-15-5-2-3-7-17(15)22(23,24)25)20(34)31(14)11-19(33)29-16(12-32)6-4-10-28-21(26)27/h2-3,5,7-9,12,16,30H,4,6,10-11,13H2,1H3,(H,29,33)(H4,26,27,28).
What are the key properties of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide?
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide has a molecular weight of 544.56 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide is sourced from PubChem (CID 22943453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).