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

C25H18ClF3N6O3S — CID 176834394

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834394) has the molecular formula C25H18ClF3N6O3S and a molecular weight of 574.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834394
• Molecular Formula: C25H18ClF3N6O3S
• Molecular Weight: 574.97 g/mol
• Exact Mass: 574.08
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-2-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)c1ncc(C(F)F)cc1F)C2
• InChI: InChI=1S/C25H18ClF3N6O3S/c1-11-3-13(14-5-20(26)31-8-18(14)38-2)15(7-30-11)23(36)34-25-33-17-9-35(10-19(17)39-25)24(37)21-16(27)4-12(6-32-21)22(28)29/h3-8,22H,9-10H2,1-2H3,(H,33,34,36)
• InChIKey: LGUNWXIKCKYJKS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834394) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-2-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)c1ncc(C(F)F)cc1F)C2.

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

The InChIKey is LGUNWXIKCKYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O3S/c1-11-3-13(14-5-20(26)31-8-18(14)38-2)15(7-30-11)23(36)34-25-33-17-9-35(10-19(17)39-25)24(37)21-16(27)4-12(6-32-21)22(28)29/h3-8,22H,9-10H2,1-2H3,(H,33,34,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-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-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 574.97 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).