2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C21H24FN7O2S — CID 139461305

IUPAC2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOC(C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2S/c1-3-31-18(14-5-7-15(22)8-6-14)19(30)24-21-28-27-20(32-21)23-16-10-11-29(12-16)17-9-4-13(2)25-26-17/h4-9,16,18H,3,10-12H2,1-2H3,(H,23,27)(H,24,28,30)/t16-,18?/m1/s1
InChIKeyTXEJBJQDAGRDHX-PYUWXLGESA-N
MW457.54 g/mol
LogP3.18
Rot. Bonds8

About 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 139461305) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID139461305
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOC(C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2S/c1-3-31-18(14-5-7-15(22)8-6-14)19(30)24-21-28-27-20(32-21)23-16-10-11-29(12-16)17-9-4-13(2)25-26-17/h4-9,16,18H,3,10-12H2,1-2H3,(H,23,27)(H,24,28,30)/t16-,18?/m1/s1
InChIKeyTXEJBJQDAGRDHX-PYUWXLGESA-N
XLogP3.18
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 139461305) is 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is CCOC(C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(C)nn3)C2)s1)c1ccc(F)cc1.
What is the InChIKey of 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is TXEJBJQDAGRDHX-PYUWXLGESA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-3-31-18(14-5-7-15(22)8-6-14)19(30)24-21-28-27-20(32-21)23-16-10-11-29(12-16)17-9-4-13(2)25-26-17/h4-9,16,18H,3,10-12H2,1-2H3,(H,23,27)(H,24,28,30)/t16-,18?/m1/s1.
What are the key properties of 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 457.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(4-fluorophenyl)-N-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 139461305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).