N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide

C28H20ClF2N5O3S — CID 176833109

About N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide

N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 176833109) has the molecular formula C28H20ClF2N5O3S and a molecular weight of 580.02 g/mol. Its IUPAC name is N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide
• PubChem CID: 176833109
• Molecular Formula: C28H20ClF2N5O3S
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.09
• IUPAC Name: N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(C#N)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1cccc(C(F)F)c1Cl)C2
• InChI: InChI=1S/C28H20ClF2N5O3S/c1-14-8-18(19-9-15(10-32)6-7-22(19)39-2)20(11-33-14)26(37)35-28-34-21-12-36(13-23(21)40-28)27(38)17-5-3-4-16(24(17)29)25(30)31/h3-9,11,25H,12-13H2,1-2H3,(H,34,35,37)
• InChIKey: LRDKBHOADJVTMN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide (CID 176833109) is N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide is COc1ccc(C#N)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1cccc(C(F)F)c1Cl)C2.

What is the InChIKey of N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide?

The InChIKey is LRDKBHOADJVTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N5O3S/c1-14-8-18(19-9-15(10-32)6-7-22(19)39-2)20(11-33-14)26(37)35-28-34-21-12-36(13-23(21)40-28)27(38)17-5-3-4-16(24(17)29)25(30)31/h3-9,11,25H,12-13H2,1-2H3,(H,34,35,37).

What are the key properties of N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide?

N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 580.02 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-chloro-3-(difluoromethyl)benzoyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176833109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).