4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

C24H21ClN6O3S — CID 176833529

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176833529) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176833529
• Molecular Formula: C24H21ClN6O3S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.11
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)C1CC(C#N)C1)C2
• InChI: InChI=1S/C24H21ClN6O3S/c1-12-3-15(16-6-21(25)28-9-19(16)34-2)17(8-27-12)22(32)30-24-29-18-10-31(11-20(18)35-24)23(33)14-4-13(5-14)7-26/h3,6,8-9,13-14H,4-5,10-11H2,1-2H3,(H,29,30,32)
• InChIKey: PFYFNQPNFKWVSP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176833529) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)C1CC(C#N)C1)C2.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is PFYFNQPNFKWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-12-3-15(16-6-21(25)28-9-19(16)34-2)17(8-27-12)22(32)30-24-29-18-10-31(11-20(18)35-24)23(33)14-4-13(5-14)7-26/h3,6,8-9,13-14H,4-5,10-11H2,1-2H3,(H,29,30,32).

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

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(3-cyanocyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176833529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).