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

C20H18N8OS — CID 146441471

IUPAC5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C20H18N8OS/c1-11(2)25-15-7-16(17-5-4-13-6-12(8-21)9-24-28(13)17)23-10-14(15)19-26-27-20(30-19)18(29)22-3/h4-7,9-11H,1-3H3,(H,22,29)(H,23,25)
InChIKeyXABLVKKOZIJDPV-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.97
Rot. Bonds5

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

5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 146441471) has the molecular formula C20H18N8OS and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID146441471
Molecular FormulaC20H18N8OS
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C20H18N8OS/c1-11(2)25-15-7-16(17-5-4-13-6-12(8-21)9-24-28(13)17)23-10-14(15)19-26-27-20(30-19)18(29)22-3/h4-7,9-11H,1-3H3,(H,22,29)(H,23,25)
InChIKeyXABLVKKOZIJDPV-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

US11046686, Example 27
CID 146393652
US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
N-[2-cyano-3-(1-methylindazol-4-yl)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 132229917
N-(2-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]acetamide
CID 155528043
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]acetamide
CID 155541940
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]acetamide
CID 155546431
2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]-N-phenylacetamide
CID 155553747
US11046686, Example 16
CID 146382226
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 146441471) is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.
What is the InChIKey of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XABLVKKOZIJDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS/c1-11(2)25-15-7-16(17-5-4-13-6-12(8-21)9-24-28(13)17)23-10-14(15)19-26-27-20(30-19)18(29)22-3/h4-7,9-11H,1-3H3,(H,22,29)(H,23,25).
What are the key properties of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 146441471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).