N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

C28H28F3N5O2S — CID 137377100

About N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 137377100) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 137377100
• Molecular Formula: C28H28F3N5O2S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cccc4scnc34)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C28H28F3N5O2S/c1-15-11-36(12-16(2)35(15)4)23-10-21(29)18(17-6-5-7-24-26(17)32-14-39-24)8-22(23)33-28(38)20-13-34(3)25(37)9-19(20)27(30)31/h5-10,13-16,27H,11-12H2,1-4H3,(H,33,38)/t15-,16+
• InChIKey: FZARTRWQXUZUKL-IYBDPMFKSA-N
• XLogP: 5.52
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 137377100) is N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cccc4scnc34)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is FZARTRWQXUZUKL-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-15-11-36(12-16(2)35(15)4)23-10-21(29)18(17-6-5-7-24-26(17)32-14-39-24)8-22(23)33-28(38)20-13-34(3)25(37)9-19(20)27(30)31/h5-10,13-16,27H,11-12H2,1-4H3,(H,33,38)/t15-,16+.

What are the key properties of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?

N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 137377100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).