5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

C24H23N9O2S — CID 140762820

About 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 140762820) has the molecular formula C24H23N9O2S and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 140762820
• Molecular Formula: C24H23N9O2S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Cc1ccccn1)Nc1ccc([C@H]2CCN(c3nnc(C(=O)NCc4ccccn4)s3)C2)nn1
• InChI: InChI=1S/C24H23N9O2S/c34-21(13-17-5-1-3-10-25-17)28-20-8-7-19(29-30-20)16-9-12-33(15-16)24-32-31-23(36-24)22(35)27-14-18-6-2-4-11-26-18/h1-8,10-11,16H,9,12-15H2,(H,27,35)(H,28,30,34)/t16-/m0/s1
• InChIKey: SWARRCKNQYZWSO-INIZCTEOSA-N
• XLogP: 2.22
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (CID 140762820) is 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Cc1ccccn1)Nc1ccc([C@H]2CCN(c3nnc(C(=O)NCc4ccccn4)s3)C2)nn1.

What is the InChIKey of 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is SWARRCKNQYZWSO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N9O2S/c34-21(13-17-5-1-3-10-25-17)28-20-8-7-19(29-30-20)16-9-12-33(15-16)24-32-31-23(36-24)22(35)27-14-18-6-2-4-11-26-18/h1-8,10-11,16H,9,12-15H2,(H,27,35)(H,28,30,34)/t16-/m0/s1.

What are the key properties of 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 140762820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).