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

C27H22ClF3N6O4S — CID 176833857

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176833857) has the molecular formula C27H22ClF3N6O4S and a molecular weight of 619.03 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176833857
• Molecular Formula: C27H22ClF3N6O4S
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.11
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-methoxy-5-methyl-6-(trifluoromethyl)pyridine-3-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)c1cc(C)c(C(F)(F)F)nc1OC)C2
• InChI: InChI=1S/C27H22ClF3N6O4S/c1-12-5-16(24(41-4)35-22(12)27(29,30)31)25(39)37-10-18-20(11-37)42-26(34-18)36-23(38)17-8-32-13(2)6-14(17)15-7-21(28)33-9-19(15)40-3/h5-9H,10-11H2,1-4H3,(H,34,36,38)
• InChIKey: YTATZBMDBYDKEY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.03
LogP ≤ 5	5.71
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-methoxy-5-methyl-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-[2-methoxy-5-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176833857) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-6-(trifluoromethyl)pyridine-3-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)c1cc(C)c(C(F)(F)F)nc1OC)C2.

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

The InChIKey is YTATZBMDBYDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O4S/c1-12-5-16(24(41-4)35-22(12)27(29,30)31)25(39)37-10-18-20(11-37)42-26(34-18)36-23(38)17-8-32-13(2)6-14(17)15-7-21(28)33-9-19(15)40-3/h5-9H,10-11H2,1-4H3,(H,34,36,38).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[2-methoxy-5-methyl-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-[2-methoxy-5-methyl-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 619.03 g/mol, XLogP of 5.71, 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-methoxy-5-methyl-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 176833857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).