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

C26H21ClF2N6O4S — CID 176833488

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176833488) 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-[5-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176833488
• Molecular Formula: C26H21ClF2N6O4S
• Molecular Weight: 587.01 g/mol
• Exact Mass: 586.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethoxy)-3-methylpyridine-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(OC(F)F)cc1C)C2
• InChI: InChI=1S/C26H21ClF2N6O4S/c1-12-4-14(39-25(28)29)7-32-22(12)24(37)35-10-18-20(11-35)40-26(33-18)34-23(36)17-8-30-13(2)5-15(17)16-6-21(27)31-9-19(16)38-3/h4-9,25H,10-11H2,1-3H3,(H,33,34,36)
• InChIKey: BJRRNEJNPXBVRW-UHFFFAOYSA-N
• XLogP: 5.28
• 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	5.28
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-[5-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176833488) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-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(OC(F)F)cc1C)C2.

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

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

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethoxy)-3-methylpyridine-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-(difluoromethoxy)-3-methylpyridine-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 5.28, 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-[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176833488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).