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

C25H23N9OS — CID 146441580

IUPACN-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NCC#N)s2)CC1
InChIInChI=1S/C25H23N9OS/c1-15(35)31-18-4-2-17(3-5-18)24-32-33-25(36-24)20-14-29-22(11-21(20)28-9-8-26)23-7-6-19-10-16(12-27)13-30-34(19)23/h6-7,10-11,13-14,17-18H,2-5,9H2,1H3,(H,28,29)(H,31,35)
InChIKeyAGZHXRVAZPHSTC-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.88
Rot. Bonds6

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

N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 146441580) has the molecular formula C25H23N9OS and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
PubChem CID146441580
Molecular FormulaC25H23N9OS
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC NameN-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NCC#N)s2)CC1
InChIInChI=1S/C25H23N9OS/c1-15(35)31-18-4-2-17(3-5-18)24-32-33-25(36-24)20-14-29-22(11-21(20)28-9-8-26)23-7-6-19-10-16(12-27)13-30-34(19)23/h6-7,10-11,13-14,17-18H,2-5,9H2,1H3,(H,28,29)(H,31,35)
InChIKeyAGZHXRVAZPHSTC-UHFFFAOYSA-N
XLogP3.88
TPSA144.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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

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Related Compounds

(R)-4-((4-(1,3,4-thiadiazol-2-yl)phenyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704433
4-(((1r,4R)-4-(1,3,4-thiadiazol-2-yl)cyclo-hexyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704797
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146423256
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
US11046686, Example 2
CID 146441426
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
2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-cyanophenyl)acetamide
CID 155536957
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 146441580) is N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NCC#N)s2)CC1.
What is the InChIKey of N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The InChIKey is AGZHXRVAZPHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9OS/c1-15(35)31-18-4-2-17(3-5-18)24-32-33-25(36-24)20-14-29-22(11-21(20)28-9-8-26)23-7-6-19-10-16(12-27)13-30-34(19)23/h6-7,10-11,13-14,17-18H,2-5,9H2,1H3,(H,28,29)(H,31,35).
What are the key properties of N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 497.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-(cyanomethylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146441580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).