azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel

C42H53N9NiO3S-4 — CID 170596978

About azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel

azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel (PubChem CID 170596978) has the molecular formula C42H53N9NiO3S-4 and a molecular weight of 822.71 g/mol. Its IUPAC name is azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel.

Molecular Properties

• Compound Name: azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel
• PubChem CID: 170596978
• Molecular Formula: C42H53N9NiO3S-4
• Molecular Weight: 822.71 g/mol
• Exact Mass: 821.34
• IUPAC Name: azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel
• SMILES: [CH2-]COC12CC3(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)C[C@@](C)(C1)C[C@](C)(C3)C2.[CH3-].[CH3-].[NH2-].[Ni]
• InChI: InChI=1S/C40H45N8O3S.2CH3.H2N.Ni/c1-6-51-40-20-37(4)17-38(5,21-40)19-39(18-37,22-40)23-48-25(3)28(16-41-48)27-13-14-31(43-32(27)35(49)50)47-15-9-10-26-24(2)33(45-46-34(26)47)44-36-42-29-11-7-8-12-30(29)52-36;;;;/h7-8,11-14,16H,1,6,9-10,15,17-23H2,2-5H3,(H,49,50)(H,42,44,45);2*1H3;1H2;/q4*-1;/t37-,38+,39?,40?
• InChIKey: CTBVAPPHRDFTLN-RNSOUQLYSA-N
• XLogP: 10.07
• TPSA: 164.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.71
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel?

The IUPAC name of azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel (CID 170596978) is azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel.

What is the SMILES notation for azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel?

The canonical SMILES for azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel is [CH2-]COC12CC3(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)C[C@@](C)(C1)C[C@](C)(C3)C2.[CH3-].[CH3-].[NH2-].[Ni].

What is the InChIKey of azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel?

The InChIKey is CTBVAPPHRDFTLN-RNSOUQLYSA-N. The full InChI is InChI=1S/C40H45N8O3S.2CH3.H2N.Ni/c1-6-51-40-20-37(4)17-38(5,21-40)19-39(18-37,22-40)23-48-25(3)28(16-41-48)27-13-14-31(43-32(27)35(49)50)47-15-9-10-26-24(2)33(45-46-34(26)47)44-36-42-29-11-7-8-12-30(29)52-36;;;;/h7-8,11-14,16H,1,6,9-10,15,17-23H2,2-5H3,(H,49,50)(H,42,44,45);2*1H3;1H2;/q4*-1;/t37-,38+,39?,40?;;;;.

What are the key properties of azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel?

azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel has a molecular weight of 822.71 g/mol, XLogP of 10.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azanide;6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-ethoxy-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbanide;nickel is sourced from PubChem (CID 170596978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).