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

C26H20ClF3N6O4S — CID 176832995

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176832995) has the molecular formula C26H20ClF3N6O4S and a molecular weight of 605.00 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176832995
• Molecular Formula: C26H20ClF3N6O4S
• Molecular Weight: 605.00 g/mol
• Exact Mass: 604.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cc(C(F)(F)F)ncc1C(=O)N1Cc2nc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ncc3OC)sc2C1
• InChI: InChI=1S/C26H20ClF3N6O4S/c1-12-4-13(14-5-22(27)33-9-19(14)40-3)15(7-31-12)23(37)35-25-34-17-10-36(11-20(17)41-25)24(38)16-8-32-21(26(28,29)30)6-18(16)39-2/h4-9H,10-11H2,1-3H3,(H,34,35,37)
• InChIKey: SSEJFCRNICALCR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.00
LogP ≤ 5	5.40
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-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176832995) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cc(C(F)(F)F)ncc1C(=O)N1Cc2nc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ncc3OC)sc2C1.

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

The InChIKey is SSEJFCRNICALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O4S/c1-12-4-13(14-5-22(27)33-9-19(14)40-3)15(7-31-12)23(37)35-25-34-17-10-36(11-20(17)41-25)24(38)16-8-32-21(26(28,29)30)6-18(16)39-2/h4-9H,10-11H2,1-3H3,(H,34,35,37).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[4-methoxy-6-(trifluoromethyl)pyridine-3-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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 605.00 g/mol, XLogP of 5.40, 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-[4-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).