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

C25H17Cl2F3N6O3S — CID 176833307

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[3-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176833307) has the molecular formula C25H17Cl2F3N6O3S and a molecular weight of 609.42 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[3-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176833307
• Molecular Formula: C25H17Cl2F3N6O3S
• Molecular Weight: 609.42 g/mol
• Exact Mass: 608.04
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[3-chloro-6-(trifluoromethyl)pyridine-2-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)c1nc(C(F)(F)F)ccc1Cl)C2
• InChI: InChI=1S/C25H17Cl2F3N6O3S/c1-11-5-12(13-6-20(27)32-8-17(13)39-2)14(7-31-11)22(37)35-24-33-16-9-36(10-18(16)40-24)23(38)21-15(26)3-4-19(34-21)25(28,29)30/h3-8H,9-10H2,1-2H3,(H,33,35,37)
• InChIKey: GDDTXRGFWRPTME-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.42
LogP ≤ 5	6.05
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-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176833307) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[3-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-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)c1nc(C(F)(F)F)ccc1Cl)C2.

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

The InChIKey is GDDTXRGFWRPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N6O3S/c1-11-5-12(13-6-20(27)32-8-17(13)39-2)14(7-31-11)22(37)35-24-33-16-9-36(10-18(16)40-24)23(38)21-15(26)3-4-19(34-21)25(28,29)30/h3-8H,9-10H2,1-2H3,(H,33,35,37).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[3-chloro-6-(trifluoromethyl)pyridine-2-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-[3-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 609.42 g/mol, XLogP of 6.05, 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-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).