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

C23H20ClF2N5O3S — CID 176834076

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834076) has the molecular formula C23H20ClF2N5O3S and a molecular weight of 519.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834076
• Molecular Formula: C23H20ClF2N5O3S
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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)[C@@H]1C[C@@H]1C(F)F)C2
• InChI: InChI=1S/C23H20ClF2N5O3S/c1-10-3-11(12-5-19(24)28-7-17(12)34-2)15(6-27-10)21(32)30-23-29-16-8-31(9-18(16)35-23)22(33)14-4-13(14)20(25)26/h3,5-7,13-14,20H,4,8-9H2,1-2H3,(H,29,30,32)/t13-,14+/m0/s1
• InChIKey: IMTYASSLCJILTO-UONOGXRCSA-N
• XLogP: 4.57
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834076) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-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)[C@@H]1C[C@@H]1C(F)F)C2.

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

The InChIKey is IMTYASSLCJILTO-UONOGXRCSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3S/c1-10-3-11(12-5-19(24)28-7-17(12)34-2)15(6-27-10)21(32)30-23-29-16-8-31(9-18(16)35-23)22(33)14-4-13(14)20(25)26/h3,5-7,13-14,20H,4,8-9H2,1-2H3,(H,29,30,32)/t13-,14+/m0/s1.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(1R,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).