6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

C64H84N14O8S2 — CID 176788323

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (PubChem CID 176788323) has the molecular formula C64H84N14O8S2 and a molecular weight of 1241.60 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• PubChem CID: 176788323
• Molecular Formula: C64H84N14O8S2
• Molecular Weight: 1241.60 g/mol
• Exact Mass: 1240.60
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• SMILES: CCC1(Cn2ncc(-c3ccc(N(C)c4cc(C)c(Nc5nc6ccccc6s5)nn4)nc3C(=O)NS(=O)(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc4c(c3)c(OC)nn4C)C(C)(C)C)c2C)CC2CC(C)CC(C2)C1
• InChI: InChI=1S/C64H84N14O8S2/c1-12-64(32-41-26-37(2)27-42(29-41)33-64)36-78-40(5)47(34-65-78)45-22-24-52(75(9)53-28-38(3)57(72-71-53)70-62-67-48-18-15-16-19-51(48)87-62)68-55(45)59(82)74-88(84,85)25-17-13-14-20-54(80)69-56(63(6,7)8)61(83)77-35-44(79)31-50(77)58(81)66-39(4)43-21-23-49-46(30-43)60(86-11)73-76(49)10/h15-16,18-19,21-24,28,30,34,37,39,41-42,44,50,56,79H,12-14,17,20,25-27,29,31-33,35-36H2,1-11H3,(H,66,81)(H,69,80)(H,74,82)(H,67,70,72)/t37?,39?,41?,42?,44-,50+,56-,64?/m1/s1
• InChIKey: XXZGVPJCAZLFQP-RKZBHOHGSA-N
• XLogP: 9.60
• TPSA: 273.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.60
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (CID 176788323) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is CCC1(Cn2ncc(-c3ccc(N(C)c4cc(C)c(Nc5nc6ccccc6s5)nn4)nc3C(=O)NS(=O)(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc4c(c3)c(OC)nn4C)C(C)(C)C)c2C)CC2CC(C)CC(C2)C1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The InChIKey is XXZGVPJCAZLFQP-RKZBHOHGSA-N. The full InChI is InChI=1S/C64H84N14O8S2/c1-12-64(32-41-26-37(2)27-42(29-41)33-64)36-78-40(5)47(34-65-78)45-22-24-52(75(9)53-28-38(3)57(72-71-53)70-62-67-48-18-15-16-19-51(48)87-62)68-55(45)59(82)74-88(84,85)25-17-13-14-20-54(80)69-56(63(6,7)8)61(83)77-35-44(79)31-50(77)58(81)66-39(4)43-21-23-49-46(30-43)60(86-11)73-76(49)10/h15-16,18-19,21-24,28,30,34,37,39,41-42,44,50,56,79H,12-14,17,20,25-27,29,31-33,35-36H2,1-11H3,(H,66,81)(H,69,80)(H,74,82)(H,67,70,72)/t37?,39?,41?,42?,44-,50+,56-,64?/m1/s1.

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide has a molecular weight of 1241.60 g/mol, XLogP of 9.60, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176788323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).