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

C25H18ClF3N6O4S — CID 176834359

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176834359) has the molecular formula C25H18ClF3N6O4S and a molecular weight of 590.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176834359
• Molecular Formula: C25H18ClF3N6O4S
• Molecular Weight: 590.97 g/mol
• Exact Mass: 590.08
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-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)c1ccc(OC(F)(F)F)cn1)C2
• InChI: InChI=1S/C25H18ClF3N6O4S/c1-12-5-14(15-6-21(26)32-9-19(15)38-2)16(8-30-12)22(36)34-24-33-18-10-35(11-20(18)40-24)23(37)17-4-3-13(7-31-17)39-25(27,28)29/h3-9H,10-11H2,1-2H3,(H,33,34,36)
• InChIKey: MQXBWFJJDRMMAE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.97
LogP ≤ 5	5.27
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-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176834359) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-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)c1ccc(OC(F)(F)F)cn1)C2.

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

The InChIKey is MQXBWFJJDRMMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O4S/c1-12-5-14(15-6-21(26)32-9-19(15)38-2)16(8-30-12)22(36)34-24-33-18-10-35(11-20(18)40-24)23(37)17-4-3-13(7-31-17)39-25(27,28)29/h3-9H,10-11H2,1-2H3,(H,33,34,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-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-[5-(trifluoromethoxy)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 590.97 g/mol, XLogP of 5.27, 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)-6-methyl-N-[5-[5-(trifluoromethoxy)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176834359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).