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

C24H19ClF3N7O3S — CID 176832968

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176832968) has the molecular formula C24H19ClF3N7O3S and a molecular weight of 577.98 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176832968
• Molecular Formula: C24H19ClF3N7O3S
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazole-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)c1cnn(CC(F)(F)F)c1)C2
• InChI: InChI=1S/C24H19ClF3N7O3S/c1-12-3-14(15-4-20(25)30-7-18(15)38-2)16(6-29-12)21(36)33-23-32-17-9-34(10-19(17)39-23)22(37)13-5-31-35(8-13)11-24(26,27)28/h3-8H,9-11H2,1-2H3,(H,32,33,36)
• InChIKey: PYGDWKSIJMBGIV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	4.74
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-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176832968) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-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)c1cnn(CC(F)(F)F)c1)C2.

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

The InChIKey is PYGDWKSIJMBGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3S/c1-12-3-14(15-4-20(25)30-7-18(15)38-2)16(6-29-12)21(36)33-23-32-17-9-34(10-19(17)39-23)22(37)13-5-31-35(8-13)11-24(26,27)28/h3-8H,9-11H2,1-2H3,(H,32,33,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazole-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-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 577.98 g/mol, XLogP of 4.74, 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-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).