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

C24H21ClF3N5O3S — CID 176833610

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176833610) has the molecular formula C24H21ClF3N5O3S and a molecular weight of 551.98 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176833610
• Molecular Formula: C24H21ClF3N5O3S
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-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)C1CC(C(F)(F)F)C1)C2
• InChI: InChI=1S/C24H21ClF3N5O3S/c1-11-3-14(15-6-20(25)30-8-18(15)36-2)16(7-29-11)21(34)32-23-31-17-9-33(10-19(17)37-23)22(35)12-4-13(5-12)24(26,27)28/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H,31,32,34)
• InChIKey: MQPWISLUZLLCTD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176833610) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-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)C1CC(C(F)(F)F)C1)C2.

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

The InChIKey is MQPWISLUZLLCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3S/c1-11-3-14(15-6-20(25)30-8-18(15)36-2)16(7-29-11)21(34)32-23-31-17-9-33(10-19(17)37-23)22(35)12-4-13(5-12)24(26,27)28/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H,31,32,34).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-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-[3-(trifluoromethyl)cyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 551.98 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[3-(trifluoromethyl)cyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176833610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).