4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

C28H28F2N6O4S — CID 170544628

About 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 170544628) has the molecular formula C28H28F2N6O4S and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
• PubChem CID: 170544628
• Molecular Formula: C28H28F2N6O4S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.19
• IUPAC Name: 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
• SMILES: C[C@@H]1CN(c2cncc(-c3ccc4cnc(CNC(=O)c5ccc(C(F)F)c(S(C)(=O)=O)c5)cc4n3)n2)C[C@H](C)O1
• InChI: InChI=1S/C28H28F2N6O4S/c1-16-14-36(15-17(2)40-16)26-13-31-12-24(35-26)22-7-5-19-10-32-20(9-23(19)34-22)11-33-28(37)18-4-6-21(27(29)30)25(8-18)41(3,38)39/h4-10,12-13,16-17,27H,11,14-15H2,1-3H3,(H,33,37)/t16-,17+
• InChIKey: NVPFMIQDMBQAHW-CALCHBBNSA-N
• XLogP: 3.97
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (CID 170544628) is 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The canonical SMILES for 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is C[C@@H]1CN(c2cncc(-c3ccc4cnc(CNC(=O)c5ccc(C(F)F)c(S(C)(=O)=O)c5)cc4n3)n2)C[C@H](C)O1.

What is the InChIKey of 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The InChIKey is NVPFMIQDMBQAHW-CALCHBBNSA-N. The full InChI is InChI=1S/C28H28F2N6O4S/c1-16-14-36(15-17(2)40-16)26-13-31-12-24(35-26)22-7-5-19-10-32-20(9-23(19)34-22)11-33-28(37)18-4-6-21(27(29)30)25(8-18)41(3,38)39/h4-10,12-13,16-17,27H,11,14-15H2,1-3H3,(H,33,37)/t16-,17+.

What are the key properties of 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 582.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).