3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide

C27H27F2N7O3S — CID 176665645

About 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide

3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide (PubChem CID 176665645) has the molecular formula C27H27F2N7O3S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide
• PubChem CID: 176665645
• Molecular Formula: C27H27F2N7O3S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.19
• IUPAC Name: 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide
• SMILES: [H]N=[S@](=O)(c1cccc(C(=O)NCc2cc3nc(-c4ccnc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)c1)C(F)F
• InChI: InChI=1S/C27H27F2N7O3S/c1-16-14-36(15-17(2)39-16)27-31-9-8-23(35-27)22-7-6-19-12-32-20(11-24(19)34-22)13-33-25(37)18-4-3-5-21(10-18)40(30,38)26(28)29/h3-12,16-17,26,30H,13-15H2,1-2H3,(H,33,37)/t16-,17+,40-/m0/s1
• InChIKey: XCOXPPKERVONIV-WCHNHRLDSA-N
• XLogP: 4.26
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide (CID 176665645) is 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide.

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

The canonical SMILES for 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide is [H]N=[S@](=O)(c1cccc(C(=O)NCc2cc3nc(-c4ccnc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)c1)C(F)F.

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

The InChIKey is XCOXPPKERVONIV-WCHNHRLDSA-N. The full InChI is InChI=1S/C27H27F2N7O3S/c1-16-14-36(15-17(2)39-16)27-31-9-8-23(35-27)22-7-6-19-12-32-20(11-24(19)34-22)13-33-25(37)18-4-3-5-21(10-18)40(30,38)26(28)29/h3-12,16-17,26,30H,13-15H2,1-2H3,(H,33,37)/t16-,17+,40-/m0/s1.

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

3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide has a molecular weight of 567.62 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide is sourced from PubChem (CID 176665645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).