2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide

C37H41F3N6O3 — CID 176923507

About 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide

2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923507) has the molecular formula C37H41F3N6O3 and a molecular weight of 674.77 g/mol. Its IUPAC name is 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176923507
• Molecular Formula: C37H41F3N6O3
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.32
• IUPAC Name: 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CC1c2c(OC3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(CC(F)F)C(C)C)CC3)ccnc2CCN1Cc1ccccc1
• InChI: InChI=1S/C37H41F3N6O3/c1-24(2)46(22-34(39)40)37(47)29-19-27(38)9-10-31(29)49-33-20-41-23-43-36(33)44-16-12-28(13-17-44)48-32-11-15-42-30-14-18-45(25(3)35(30)32)21-26-7-5-4-6-8-26/h4-11,15,19-20,23-25,28,34H,12-14,16-18,21-22H2,1-3H3
• InChIKey: RRFBURGPHFQIGP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide (CID 176923507) is 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide is CC1c2c(OC3CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(CC(F)F)C(C)C)CC3)ccnc2CCN1Cc1ccccc1.

What is the InChIKey of 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is RRFBURGPHFQIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6O3/c1-24(2)46(22-34(39)40)37(47)29-19-27(38)9-10-31(29)49-33-20-41-23-43-36(33)44-16-12-28(13-17-44)48-32-11-15-42-30-14-18-45(25(3)35(30)32)21-26-7-5-4-6-8-26/h4-11,15,19-20,23-25,28,34H,12-14,16-18,21-22H2,1-3H3.

What are the key properties of 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?

2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 674.77 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).