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

C26H21ClF2N6O4S — CID 176834052

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834052) has the molecular formula C26H21ClF2N6O4S and a molecular weight of 587.01 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834052
• Molecular Formula: C26H21ClF2N6O4S
• Molecular Weight: 587.01 g/mol
• Exact Mass: 586.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cc(C(=O)N2Cc3nc(NC(=O)c4cnc(C)cc4-c4cc(Cl)ncc4OC)sc3C2)nc(C(F)F)c1
• InChI: InChI=1S/C26H21ClF2N6O4S/c1-12-4-14(15-7-22(27)31-9-20(15)39-3)16(8-30-12)24(36)34-26-33-19-10-35(11-21(19)40-26)25(37)18-6-13(38-2)5-17(32-18)23(28)29/h4-9,23H,10-11H2,1-3H3,(H,33,34,36)
• InChIKey: MIHWVVXLCFWHHG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.01
LogP ≤ 5	5.32
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-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834052) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cc(C(=O)N2Cc3nc(NC(=O)c4cnc(C)cc4-c4cc(Cl)ncc4OC)sc3C2)nc(C(F)F)c1.

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

The InChIKey is MIHWVVXLCFWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O4S/c1-12-4-14(15-7-22(27)31-9-20(15)39-3)16(8-30-12)24(36)34-26-33-19-10-35(11-21(19)40-26)25(37)18-6-13(38-2)5-17(32-18)23(28)29/h4-9,23H,10-11H2,1-3H3,(H,33,34,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[6-(difluoromethyl)-4-methoxypyridine-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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 587.01 g/mol, XLogP of 5.32, 7 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-[6-(difluoromethyl)-4-methoxypyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).