4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide

C24H23ClN8O3S — CID 176833237

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176833237) has the molecular formula C24H23ClN8O3S and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176833237
• Molecular Formula: C24H23ClN8O3S
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.13
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ncn(C(C)C)n1)C2
• InChI: InChI=1S/C24H23ClN8O3S/c1-12(2)33-11-28-21(31-33)23(35)32-9-17-19(10-32)37-24(29-17)30-22(34)16-7-26-13(3)5-14(16)15-6-20(25)27-8-18(15)36-4/h5-8,11-12H,9-10H2,1-4H3,(H,29,30,34)
• InChIKey: YFNBQCDRWJZEFM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176833237) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ncn(C(C)C)n1)C2.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The InChIKey is YFNBQCDRWJZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O3S/c1-12(2)33-11-28-21(31-33)23(35)32-9-17-19(10-32)37-24(29-17)30-22(34)16-7-26-13(3)5-14(16)15-6-20(25)27-8-18(15)36-4/h5-8,11-12H,9-10H2,1-4H3,(H,29,30,34).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 539.02 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(1-propan-2-yl-1,2,4-triazole-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176833237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).