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

C24H17ClF3N7O3S — CID 176832434

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176832434) has the molecular formula C24H17ClF3N7O3S and a molecular weight of 575.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176832434
• Molecular Formula: C24H17ClF3N7O3S
• Molecular Weight: 575.96 g/mol
• Exact Mass: 575.08
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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)c1ccnc(C(F)(F)F)n1)C2
• InChI: InChI=1S/C24H17ClF3N7O3S/c1-11-5-12(13-6-19(25)31-8-17(13)38-2)14(7-30-11)20(36)34-23-33-16-9-35(10-18(16)39-23)21(37)15-3-4-29-22(32-15)24(26,27)28/h3-8H,9-10H2,1-2H3,(H,33,34,36)
• InChIKey: ORKUJOYRXYAEIU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.96
LogP ≤ 5	4.79
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)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176832434) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-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)c1ccnc(C(F)(F)F)n1)C2.

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

The InChIKey is ORKUJOYRXYAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N7O3S/c1-11-5-12(13-6-19(25)31-8-17(13)38-2)14(7-30-11)20(36)34-23-33-16-9-35(10-18(16)39-23)21(37)15-3-4-29-22(32-15)24(26,27)28/h3-8H,9-10H2,1-2H3,(H,33,34,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-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-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 575.96 g/mol, XLogP of 4.79, 5 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)-6-methyl-N-[5-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176832434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).