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

C26H26N8O2S — CID 146441339

IUPACN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3COC3)s2)CC1
InChIInChI=1S/C26H26N8O2S/c1-15(35)30-18-4-2-17(3-5-18)25-32-33-26(37-25)21-12-28-23(9-22(21)31-19-13-36-14-19)24-7-6-20-8-16(10-27)11-29-34(20)24/h6-9,11-12,17-19H,2-5,13-14H2,1H3,(H,28,31)(H,30,35)
InChIKeyDGDLEHPAPBNOHS-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.76
Rot. Bonds6

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

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 146441339) has the molecular formula C26H26N8O2S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
PubChem CID146441339
Molecular FormulaC26H26N8O2S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC NameN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3COC3)s2)CC1
InChIInChI=1S/C26H26N8O2S/c1-15(35)30-18-4-2-17(3-5-18)25-32-33-26(37-25)21-12-28-23(9-22(21)31-19-13-36-14-19)24-7-6-20-8-16(10-27)11-29-34(20)24/h6-9,11-12,17-19H,2-5,13-14H2,1H3,(H,28,31)(H,30,35)
InChIKeyDGDLEHPAPBNOHS-UHFFFAOYSA-N
XLogP3.76
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide with MolForge

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Related Compounds

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1r,4R)-4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl)amino)nicotinamide
CID 146435665
US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]acetamide
CID 155546431
Methyl (((1R,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-((1r,4R)-4-(cyclopropanecarboxamido)cyclohexyl)-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367201
Methyl (((1r,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyl-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367213
US11046686, Example 16
CID 146382226
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355
US11046686, Example 30
CID 146382409
US11046686, Example 31
CID 146382445

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 146441339) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3COC3)s2)CC1.
What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The InChIKey is DGDLEHPAPBNOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2S/c1-15(35)30-18-4-2-17(3-5-18)25-32-33-26(37-25)21-12-28-23(9-22(21)31-19-13-36-14-19)24-7-6-20-8-16(10-27)11-29-34(20)24/h6-9,11-12,17-19H,2-5,13-14H2,1H3,(H,28,31)(H,30,35).
What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 514.62 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146441339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).