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

C24H18ClF2N7O3S — CID 176833817

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

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176833817) has the molecular formula C24H18ClF2N7O3S and a molecular weight of 557.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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-[2-(difluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176833817
• Molecular Formula: C24H18ClF2N7O3S
• Molecular Weight: 557.97 g/mol
• Exact Mass: 557.08
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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)c1ccnc(C(F)F)n1)C2
• InChI: InChI=1S/C24H18ClF2N7O3S/c1-11-5-12(13-6-19(25)30-8-17(13)37-2)14(7-29-11)22(35)33-24-32-16-9-34(10-18(16)38-24)23(36)15-3-4-28-21(31-15)20(26)27/h3-8,20H,9-10H2,1-2H3,(H,32,33,35)
• InChIKey: BYBKKCBVODSQHP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.97
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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-[2-(difluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176833817) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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-[2-(difluoromethyl)pyrimidine-4-carbonyl]-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)c1ccnc(C(F)F)n1)C2.

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

The InChIKey is BYBKKCBVODSQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N7O3S/c1-11-5-12(13-6-19(25)30-8-17(13)37-2)14(7-29-11)22(35)33-24-32-16-9-34(10-18(16)38-24)23(36)15-3-4-28-21(31-15)20(26)27/h3-8,20H,9-10H2,1-2H3,(H,32,33,35).

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

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 557.97 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-(difluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176833817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).