3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane

C28H27ClF3N5O2S — CID 176665372

About 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane

3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane (PubChem CID 176665372) has the molecular formula C28H27ClF3N5O2S and a molecular weight of 590.07 g/mol. Its IUPAC name is 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane.

Molecular Properties

• Compound Name: 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane
• PubChem CID: 176665372
• Molecular Formula: C28H27ClF3N5O2S
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.15
• IUPAC Name: 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane
• SMILES: CC1CN(c2cc(F)cc(-c3ccc4cnc(CNC(=O)c5cc(S)cc(Cl)c5)cc4n3)n2)CC(C)O1.FCF
• InChI: InChI=1S/C27H25ClFN5O2S.CH2F2/c1-15-13-34(14-16(2)36-15)26-9-20(29)8-25(33-26)23-4-3-17-11-30-21(10-24(17)32-23)12-31-27(35)18-5-19(28)7-22(37)6-18;2-1-3/h3-11,15-16,37H,12-14H2,1-2H3,(H,31,35);1H2
• InChIKey: XRJXHMXAELDPKU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane?

The IUPAC name of 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane (CID 176665372) is 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane.

What is the SMILES notation for 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane?

The canonical SMILES for 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane is CC1CN(c2cc(F)cc(-c3ccc4cnc(CNC(=O)c5cc(S)cc(Cl)c5)cc4n3)n2)CC(C)O1.FCF.

What is the InChIKey of 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane?

The InChIKey is XRJXHMXAELDPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2S.CH2F2/c1-15-13-34(14-16(2)36-15)26-9-20(29)8-25(33-26)23-4-3-17-11-30-21(10-24(17)32-23)12-31-27(35)18-5-19(28)7-22(37)6-18;2-1-3/h3-11,15-16,37H,12-14H2,1-2H3,(H,31,35);1H2.

What are the key properties of 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane?

3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane has a molecular weight of 590.07 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-sulfanylbenzamide;difluoromethane is sourced from PubChem (CID 176665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).