(8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C35H39F5N8O3 — CID 146178292

About (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

(8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178292) has the molecular formula C35H39F5N8O3 and a molecular weight of 714.74 g/mol. Its IUPAC name is (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178292
• Molecular Formula: C35H39F5N8O3
• Molecular Weight: 714.74 g/mol
• Exact Mass: 714.31
• IUPAC Name: (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CC(F)F)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N(C)C)cc34)cnc21
• InChI: InChI=1S/C35H39F5N8O3/c1-4-21-18-48(19-23-13-25(16-42-31(21)23)51-29-7-8-41-32-26(29)15-28(44-32)33(49)45(2)3)34(50)43-24-6-5-22(27(14-24)35(38,39)40)17-46-9-11-47(12-10-46)20-30(36)37/h5-8,13-16,21,30H,4,9-12,17-20H2,1-3H3,(H,41,44)(H,43,50)/t21-/m0/s1
• InChIKey: VABCTGBYJLYGGM-NRFANRHFSA-N
• XLogP: 6.39
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The IUPAC name of (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178292) is (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

What is the SMILES notation for (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The canonical SMILES for (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(CN3CCN(CC(F)F)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N(C)C)cc34)cnc21.

What is the InChIKey of (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The InChIKey is VABCTGBYJLYGGM-NRFANRHFSA-N. The full InChI is InChI=1S/C35H39F5N8O3/c1-4-21-18-48(19-23-13-25(16-42-31(21)23)51-29-7-8-41-32-26(29)15-28(44-32)33(49)45(2)3)34(50)43-24-6-5-22(27(14-24)35(38,39)40)17-46-9-11-47(12-10-46)20-30(36)37/h5-8,13-16,21,30H,4,9-12,17-20H2,1-3H3,(H,41,44)(H,43,50)/t21-/m0/s1.

What are the key properties of (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

(8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 714.74 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(dimethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).