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

C25H20ClF2N7O4S — CID 176834058

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-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-methoxypyrazine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834058) has the molecular formula C25H20ClF2N7O4S and a molecular weight of 588.00 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-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-methoxypyrazine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834058
• Molecular Formula: C25H20ClF2N7O4S
• Molecular Weight: 588.00 g/mol
• Exact Mass: 587.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-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)nc1OC)C2
• InChI: InChI=1S/C25H20ClF2N7O4S/c1-11-4-12(13-5-19(26)30-8-17(13)38-2)14(6-29-11)22(36)34-25-33-16-9-35(10-18(16)40-25)24(37)20-23(39-3)32-15(7-31-20)21(27)28/h4-8,21H,9-10H2,1-3H3,(H,33,34,36)
• InChIKey: ZBIOXICAHVKMAV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxypyrazine-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-methoxypyrazine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834058) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-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-methoxypyrazine-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-methoxypyrazine-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)nc1OC)C2.

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

The InChIKey is ZBIOXICAHVKMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N7O4S/c1-11-4-12(13-5-19(26)30-8-17(13)38-2)14(6-29-11)22(36)34-25-33-16-9-35(10-18(16)40-25)24(37)20-23(39-3)32-15(7-31-20)21(27)28/h4-8,21H,9-10H2,1-3H3,(H,33,34,36).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-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-methoxypyrazine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 588.00 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[5-(difluoromethyl)-3-methoxypyrazine-2-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).