N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H24F3N7O3S — CID 118211492

IUPACN-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIInChI=1S/C27H24F3N7O3S/c28-27(29,30)40-21-6-3-4-16(13-21)14-23(38)32-22-8-7-20(34-35-22)12-17-10-18(11-17)25-36-37-26(41-25)33-24(39)15-19-5-1-2-9-31-19/h1-9,13,17-18H,10-12,14-15H2,(H,32,35,38)(H,33,37,39)
InChIKeyNGGJWHRHXQHWAX-UHFFFAOYSA-N
MW583.60 g/mol
LogP4.72
Rot. Bonds10

About N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118211492) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118211492
Molecular FormulaC27H24F3N7O3S
Molecular Weight583.60 g/mol
Exact Mass583.16
IUPAC NameN-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIInChI=1S/C27H24F3N7O3S/c28-27(29,30)40-21-6-3-4-16(13-21)14-23(38)32-22-8-7-20(34-35-22)12-17-10-18(11-17)25-36-37-26(41-25)33-24(39)15-19-5-1-2-9-31-19/h1-9,13,17-18H,10-12,14-15H2,(H,32,35,38)(H,33,37,39)
InChIKeyNGGJWHRHXQHWAX-UHFFFAOYSA-N
XLogP4.72
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118211492) is N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.
What is the InChIKey of N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NGGJWHRHXQHWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c28-27(29,30)40-21-6-3-4-16(13-21)14-23(38)32-22-8-7-20(34-35-22)12-17-10-18(11-17)25-36-37-26(41-25)33-24(39)15-19-5-1-2-9-31-19/h1-9,13,17-18H,10-12,14-15H2,(H,32,35,38)(H,33,37,39).
What are the key properties of N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 583.60 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118211492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).