(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

C22H23F3N8O2S — CID 129188053

IUPAC(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
SMILESO=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)[C@@H](c1cccc(OC(F)(F)F)c1)N1CCC1
InChIInChI=1S/C22H23F3N8O2S/c23-22(24,25)35-16-5-1-4-14(12-16)18(32-9-3-10-32)19(34)28-21-31-30-20(36-21)27-15-7-11-33(13-15)17-6-2-8-26-29-17/h1-2,4-6,8,12,15,18H,3,7,9-11,13H2,(H,27,30)(H,28,31,34)/t15-,18-/m1/s1
InChIKeyUKMGKJMWJSTMMW-CRAIPNDOSA-N
MW520.54 g/mol
LogP3.30
Rot. Bonds8

About (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

(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 (PubChem CID 129188053) has the molecular formula C22H23F3N8O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129188053
Molecular FormulaC22H23F3N8O2S
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name(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
SMILESO=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)[C@@H](c1cccc(OC(F)(F)F)c1)N1CCC1
InChIInChI=1S/C22H23F3N8O2S/c23-22(24,25)35-16-5-1-4-14(12-16)18(32-9-3-10-32)19(34)28-21-31-30-20(36-21)27-15-7-11-33(13-15)17-6-2-8-26-29-17/h1-2,4-6,8,12,15,18H,3,7,9-11,13H2,(H,27,30)(H,28,31,34)/t15-,18-/m1/s1
InChIKeyUKMGKJMWJSTMMW-CRAIPNDOSA-N
XLogP3.30
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)[C@@H](c1cccc(OC(F)(F)F)c1)N1CCC1.
What is the InChIKey of (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?
The InChIKey is UKMGKJMWJSTMMW-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H23F3N8O2S/c23-22(24,25)35-16-5-1-4-14(12-16)18(32-9-3-10-32)19(34)28-21-31-30-20(36-21)27-15-7-11-33(13-15)17-6-2-8-26-29-17/h1-2,4-6,8,12,15,18H,3,7,9-11,13H2,(H,27,30)(H,28,31,34)/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129188053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).