N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide

C52H62N12O5S2 — CID 156836650

About N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide (PubChem CID 156836650) has the molecular formula C52H62N12O5S2 and a molecular weight of 999.28 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide
• PubChem CID: 156836650
• Molecular Formula: C52H62N12O5S2
• Molecular Weight: 999.28 g/mol
• Exact Mass: 998.44
• IUPAC Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide
• SMILES: CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)s1
• InChI: InChI=1S/C52H62N12O5S2/c1-30(33-12-14-34(15-13-33)46-31(2)56-29-70-46)58-48(68)43-23-38(65)28-63(43)51(69)47(52(3,4)5)60-45(67)11-9-7-8-10-44(66)59-36-18-16-35(17-19-36)49-61-62-50(71-49)39-27-55-41(24-40(39)54-6)42-21-20-37-22-32(25-53)26-57-64(37)42/h12-15,20-22,24,26-27,29-30,35-36,38,43,47,65H,7-11,16-19,23,28H2,1-6H3,(H,54,55)(H,58,68)(H,59,66)(H,60,67)/t30-,35?,36?,38+,43-,47+/m0/s1
• InChIKey: KWTXXJPYWZQIIJ-ANPOYHRCSA-N
• XLogP: 7.72
• TPSA: 232.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.28
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide?

The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide (CID 156836650) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide.

What is the SMILES notation for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide?

The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide is CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)s1.

What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide?

The InChIKey is KWTXXJPYWZQIIJ-ANPOYHRCSA-N. The full InChI is InChI=1S/C52H62N12O5S2/c1-30(33-12-14-34(15-13-33)46-31(2)56-29-70-46)58-48(68)43-23-38(65)28-63(43)51(69)47(52(3,4)5)60-45(67)11-9-7-8-10-44(66)59-36-18-16-35(17-19-36)49-61-62-50(71-49)39-27-55-41(24-40(39)54-6)42-21-20-37-22-32(25-53)26-57-64(37)42/h12-15,20-22,24,26-27,29-30,35-36,38,43,47,65H,7-11,16-19,23,28H2,1-6H3,(H,54,55)(H,58,68)(H,59,66)(H,60,67)/t30-,35?,36?,38+,43-,47+/m0/s1.

What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide?

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide has a molecular weight of 999.28 g/mol, XLogP of 7.72, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]heptanediamide is sourced from PubChem (CID 156836650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).