5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide

C27H31N9OS — CID 146441533

IUPAC5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCCCN2CCCCC2)s1
InChIInChI=1S/C27H31N9OS/c1-18(2)32-22-14-23(24-8-7-20-13-19(15-28)16-31-36(20)24)30-17-21(22)26-33-34-27(38-26)25(37)29-9-6-12-35-10-4-3-5-11-35/h7-8,13-14,16-18H,3-6,9-12H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyVYZYRJHLRDQMRR-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.21
Rot. Bonds9

About 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide

5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 146441533) has the molecular formula C27H31N9OS and a molecular weight of 529.67 g/mol. Its IUPAC name is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID146441533
Molecular FormulaC27H31N9OS
Molecular Weight529.67 g/mol
Exact Mass529.24
IUPAC Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCCCN2CCCCC2)s1
InChIInChI=1S/C27H31N9OS/c1-18(2)32-22-14-23(24-8-7-20-13-19(15-28)16-31-36(20)24)30-17-21(22)26-33-34-27(38-26)25(37)29-9-6-12-35-10-4-3-5-11-35/h7-8,13-14,16-18H,3-6,9-12H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyVYZYRJHLRDQMRR-UHFFFAOYSA-N
XLogP4.21
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 146441533) is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCCCN2CCCCC2)s1.
What is the InChIKey of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VYZYRJHLRDQMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9OS/c1-18(2)32-22-14-23(24-8-7-20-13-19(15-28)16-31-36(20)24)30-17-21(22)26-33-34-27(38-26)25(37)29-9-6-12-35-10-4-3-5-11-35/h7-8,13-14,16-18H,3-6,9-12H2,1-2H3,(H,29,37)(H,30,32).
What are the key properties of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide?
5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(3-piperidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 146441533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).