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

C27H25F6N9O5S — CID 137441130

IUPACN-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CC(=O)Nc2nnc(C3CCN(c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)nn4)C3)s2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24F3N9O3S.C2HF3O2/c1-36-13-16(12-29-36)11-22(39)31-24-35-34-23(41-24)17-7-8-37(14-17)20-6-5-19(32-33-20)30-21(38)10-15-3-2-4-18(9-15)40-25(26,27)28;3-2(4,5)1(6)7/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,30,32,38)(H,31,35,39);(H,6,7)
InChIKeyAMXKIWVQVWODHK-UHFFFAOYSA-N
MW701.61 g/mol
LogP3.95
Rot. Bonds9

About N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]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 137441130) has the molecular formula C27H25F6N9O5S and a molecular weight of 701.61 g/mol. Its IUPAC name is N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID137441130
Molecular FormulaC27H25F6N9O5S
Molecular Weight701.61 g/mol
Exact Mass701.16
IUPAC NameN-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CC(=O)Nc2nnc(C3CCN(c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)nn4)C3)s2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24F3N9O3S.C2HF3O2/c1-36-13-16(12-29-36)11-22(39)31-24-35-34-23(41-24)17-7-8-37(14-17)20-6-5-19(32-33-20)30-21(38)10-15-3-2-4-18(9-15)40-25(26,27)28;3-2(4,5)1(6)7/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,30,32,38)(H,31,35,39);(H,6,7)
InChIKeyAMXKIWVQVWODHK-UHFFFAOYSA-N
XLogP3.95
TPSA177.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 137441130) is N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid is Cn1cc(CC(=O)Nc2nnc(C3CCN(c4ccc(NC(=O)Cc5cccc(OC(F)(F)F)c5)nn4)C3)s2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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 AMXKIWVQVWODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O3S.C2HF3O2/c1-36-13-16(12-29-36)11-22(39)31-24-35-34-23(41-24)17-7-8-37(14-17)20-6-5-19(32-33-20)30-21(38)10-15-3-2-4-18(9-15)40-25(26,27)28;3-2(4,5)1(6)7/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,30,32,38)(H,31,35,39);(H,6,7).
What are the key properties of N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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-(1-methylpyrazol-4-yl)acetyl]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 701.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]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 137441130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).