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

C27H25F3N8O3S — CID 118211998

IUPACN-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)CC2)nn1
InChIInChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-6-3-4-17(14-20)15-23(39)33-26-37-36-25(42-26)18-9-12-38(13-10-18)22-8-7-21(34-35-22)32-24(40)16-19-5-1-2-11-31-19/h1-8,11,14,18H,9-10,12-13,15-16H2,(H,32,34,40)(H,33,37,39)
InChIKeyKSCWBEZNZAWHDM-UHFFFAOYSA-N
MW598.61 g/mol
LogP4.37
Rot. Bonds9

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

N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118211998) has the molecular formula C27H25F3N8O3S and a molecular weight of 598.61 g/mol. Its IUPAC name is N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118211998
Molecular FormulaC27H25F3N8O3S
Molecular Weight598.61 g/mol
Exact Mass598.17
IUPAC NameN-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)CC2)nn1
InChIInChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-6-3-4-17(14-20)15-23(39)33-26-37-36-25(42-26)18-9-12-38(13-10-18)22-8-7-21(34-35-22)32-24(40)16-19-5-1-2-11-31-19/h1-8,11,14,18H,9-10,12-13,15-16H2,(H,32,34,40)(H,33,37,39)
InChIKeyKSCWBEZNZAWHDM-UHFFFAOYSA-N
XLogP4.37
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118211998) is N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)CC2)nn1.
What is the InChIKey of N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KSCWBEZNZAWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-6-3-4-17(14-20)15-23(39)33-26-37-36-25(42-26)18-9-12-38(13-10-18)22-8-7-21(34-35-22)32-24(40)16-19-5-1-2-11-31-19/h1-8,11,14,18H,9-10,12-13,15-16H2,(H,32,34,40)(H,33,37,39).
What are the key properties of N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 598.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118211998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).