N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide

C31H32FN5O4S — CID 170544514

About N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide

N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide (PubChem CID 170544514) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide
• PubChem CID: 170544514
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide
• SMILES: C/C(F)=C/c1ccc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)cc1S(C)(=O)=O
• InChI: InChI=1S/C31H32FN5O4S/c1-19(32)12-22-8-9-23(13-29(22)42(4,39)40)31(38)34-16-25-14-28-24(15-33-25)10-11-27(35-28)26-6-5-7-30(36-26)37-17-20(2)41-21(3)18-37/h5-15,20-21H,16-18H2,1-4H3,(H,34,38)/b19-12-/t20-,21+
• InChIKey: PLOIIOGRMOKHMT-VPHKTSFISA-N
• XLogP: 4.97
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide (CID 170544514) is N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide.

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

The canonical SMILES for N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide is C/C(F)=C/c1ccc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)cc1S(C)(=O)=O.

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

The InChIKey is PLOIIOGRMOKHMT-VPHKTSFISA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-19(32)12-22-8-9-23(13-29(22)42(4,39)40)31(38)34-16-25-14-28-24(15-33-25)10-11-27(35-28)26-6-5-7-30(36-26)37-17-20(2)41-21(3)18-37/h5-15,20-21H,16-18H2,1-4H3,(H,34,38)/b19-12-/t20-,21+.

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

N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide has a molecular weight of 589.69 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-[(Z)-2-fluoroprop-1-enyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).