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

C25H20F2N6O3S — CID 176834176

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

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176834176) has the molecular formula C25H20F2N6O3S and a molecular weight of 522.54 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176834176
• Molecular Formula: C25H20F2N6O3S
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.13
• IUPAC Name: 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ccccn1)C2
• InChI: InChI=1S/C25H20F2N6O3S/c1-13-7-14(15-8-18(22(26)27)30-10-20(15)36-2)16(9-29-13)23(34)32-25-31-19-11-33(12-21(19)37-25)24(35)17-5-3-4-6-28-17/h3-10,22H,11-12H2,1-2H3,(H,31,32,34)
• InChIKey: SJEHRJZCAALFSU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176834176) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1ccccn1)C2.

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

The InChIKey is SJEHRJZCAALFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3S/c1-13-7-14(15-8-18(22(26)27)30-10-20(15)36-2)16(9-29-13)23(34)32-25-31-19-11-33(12-21(19)37-25)24(35)17-5-3-4-6-28-17/h3-10,22H,11-12H2,1-2H3,(H,31,32,34).

What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-[5-(pyridine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176834176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).