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

C28H24F6N8O5S — CID 137441100

IUPACN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N8O3S.C2HF3O2/c27-26(28,29)40-19-6-3-4-16(12-19)13-22(38)31-20-7-8-21(34-33-20)37-11-9-17(15-37)24-35-36-25(41-24)32-23(39)14-18-5-1-2-10-30-18;3-2(4,5)1(6)7/h1-8,10,12,17H,9,11,13-15H2,(H,31,33,38)(H,32,36,39);(H,6,7)
InChIKeyXVQWLAADVOVREG-UHFFFAOYSA-N
MW698.61 g/mol
LogP4.61
Rot. Bonds9

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

N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 137441100) has the molecular formula C28H24F6N8O5S and a molecular weight of 698.61 g/mol. Its IUPAC name is N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID137441100
Molecular FormulaC28H24F6N8O5S
Molecular Weight698.61 g/mol
Exact Mass698.15
IUPAC NameN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N8O3S.C2HF3O2/c27-26(28,29)40-19-6-3-4-16(12-19)13-22(38)31-20-7-8-21(34-33-20)37-11-9-17(15-37)24-35-36-25(41-24)32-23(39)14-18-5-1-2-10-30-18;3-2(4,5)1(6)7/h1-8,10,12,17H,9,11,13-15H2,(H,31,33,38)(H,32,36,39);(H,6,7)
InChIKeyXVQWLAADVOVREG-UHFFFAOYSA-N
XLogP4.61
TPSA172.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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CID 137319720
N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155549004
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 91820682
N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118211419
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
N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212115
N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212142
US10344025, Example 32
CID 118646596
3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
CID 155519509
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide
CID 155528586

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 137441100) is N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XVQWLAADVOVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O3S.C2HF3O2/c27-26(28,29)40-19-6-3-4-16(12-19)13-22(38)31-20-7-8-21(34-33-20)37-11-9-17(15-37)24-35-36-25(41-24)32-23(39)14-18-5-1-2-10-30-18;3-2(4,5)1(6)7/h1-8,10,12,17H,9,11,13-15H2,(H,31,33,38)(H,32,36,39);(H,6,7).
What are the key properties of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 698.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137441100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).