N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H18N8OS — CID 146441447

IUPACN-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C20H18N8OS/c1-11(2)24-16-7-17(18-5-4-14-6-13(8-21)9-23-28(14)18)22-10-15(16)19-26-27-20(30-19)25-12(3)29/h4-7,9-11H,1-3H3,(H,22,24)(H,25,27,29)
InChIKeyOECIDEBQBSYPOC-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.57
Rot. Bonds5

About N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 146441447) has the molecular formula C20H18N8OS and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID146441447
Molecular FormulaC20H18N8OS
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC NameN-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C20H18N8OS/c1-11(2)24-16-7-17(18-5-4-14-6-13(8-21)9-23-28(14)18)22-10-15(16)19-26-27-20(30-19)25-12(3)29/h4-7,9-11H,1-3H3,(H,22,24)(H,25,27,29)
InChIKeyOECIDEBQBSYPOC-UHFFFAOYSA-N
XLogP3.57
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide 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-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 146441447) is N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.
What is the InChIKey of N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is OECIDEBQBSYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS/c1-11(2)24-16-7-17(18-5-4-14-6-13(8-21)9-23-28(14)18)22-10-15(16)19-26-27-20(30-19)25-12(3)29/h4-7,9-11H,1-3H3,(H,22,24)(H,25,27,29).
What are the key properties of N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 418.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 146441447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).