N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide

C21H19F4N7O2S — CID 167281488

IUPACN-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
SMILESNc1ccc(C2=CCC(Nc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)CC2)nn1
InChIInChI=1S/C21H19F4N7O2S/c22-15-6-5-14(34-21(23,24)25)9-12(15)10-18(33)28-20-32-31-19(35-20)27-13-3-1-11(2-4-13)16-7-8-17(26)30-29-16/h1,5-9,13H,2-4,10H2,(H2,26,30)(H,27,31)(H,28,32,33)
InChIKeyFJTGURXVHKNDKA-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.18
Rot. Bonds7

About N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide

N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide (PubChem CID 167281488) has the molecular formula C21H19F4N7O2S and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
PubChem CID167281488
Molecular FormulaC21H19F4N7O2S
Molecular Weight509.49 g/mol
Exact Mass509.13
IUPAC NameN-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
SMILESNc1ccc(C2=CCC(Nc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)CC2)nn1
InChIInChI=1S/C21H19F4N7O2S/c22-15-6-5-14(34-21(23,24)25)9-12(15)10-18(33)28-20-32-31-19(35-20)27-13-3-1-11(2-4-13)16-7-8-17(26)30-29-16/h1,5-9,13H,2-4,10H2,(H2,26,30)(H,27,31)(H,28,32,33)
InChIKeyFJTGURXVHKNDKA-UHFFFAOYSA-N
XLogP4.18
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

(E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
CID 155294431
N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyridin-4-yl]-2-phenylacetamide
CID 118622466
US9938265, Example 3
CID 129161588
US10040789, Example 4(a)
CID 129188041
(2R)-2-(azetidin-1-yl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 129188053
(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione
CID 164612460
2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 164623676
(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione
CID 164624432
US10040789, Example 14
CID 129188069
N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 71577348
2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71577425
N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 71577427

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide (CID 167281488) is N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide is Nc1ccc(C2=CCC(Nc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)CC2)nn1.
What is the InChIKey of N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is FJTGURXVHKNDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O2S/c22-15-6-5-14(34-21(23,24)25)9-12(15)10-18(33)28-20-32-31-19(35-20)27-13-3-1-11(2-4-13)16-7-8-17(26)30-29-16/h1,5-9,13H,2-4,10H2,(H2,26,30)(H,27,31)(H,28,32,33).
What are the key properties of N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide?
N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 509.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 167281488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).