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

C23H15Cl2F2N7O3S — CID 176834237

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

4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834237) has the molecular formula C23H15Cl2F2N7O3S and a molecular weight of 578.39 g/mol. Its IUPAC name is 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-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-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834237
• Molecular Formula: C23H15Cl2F2N7O3S
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.03
• IUPAC Name: 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nc3c(s2)CN(C(=O)c2ncc(Cl)cn2)C3)cn1
• InChI: InChI=1S/C23H15Cl2F2N7O3S/c1-10-2-12(13-3-18(25)29-7-16(13)37-22(26)27)14(6-28-10)20(35)33-23-32-15-8-34(9-17(15)38-23)21(36)19-30-4-11(24)5-31-19/h2-7,22H,8-9H2,1H3,(H,32,33,35)
• InChIKey: KWHWYHOZQMPFLW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	5.02
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-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-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-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834237) is 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-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-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-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-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nc3c(s2)CN(C(=O)c2ncc(Cl)cn2)C3)cn1.

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

The InChIKey is KWHWYHOZQMPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F2N7O3S/c1-10-2-12(13-3-18(25)29-7-16(13)37-22(26)27)14(6-28-10)20(35)33-23-32-15-8-34(9-17(15)38-23)21(36)19-30-4-11(24)5-31-19/h2-7,22H,8-9H2,1H3,(H,32,33,35).

What are the key properties of 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 578.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-[5-(5-chloropyrimidine-2-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).