tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate

C32H29F3N6O4 — CID 165172468

About tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate (PubChem CID 165172468) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 165172468
• Molecular Formula: C32H29F3N6O4
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.22
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cnc3c(=O)[nH]c4c(=O)n(-c5cccc6ccccc56)c(C(F)(F)F)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C32H29F3N6O4/c1-31(2,3)45-30(44)39-14-12-20(15-19(39)11-13-36)40-17-37-26-27(40)22-16-24(32(33,34)35)41(29(43)25(22)38-28(26)42)23-10-6-8-18-7-4-5-9-21(18)23/h4-10,16-17,19-20H,11-12,14-15H2,1-3H3,(H,38,42)/t19-,20?/m1/s1
• InChIKey: YNIVGDTYLGRKSC-FIWHBWSRSA-N
• XLogP: 6.05
• TPSA: 126.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate (CID 165172468) is tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc3c(=O)[nH]c4c(=O)n(-c5cccc6ccccc56)c(C(F)(F)F)cc4c32)C[C@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is YNIVGDTYLGRKSC-FIWHBWSRSA-N. The full InChI is InChI=1S/C32H29F3N6O4/c1-31(2,3)45-30(44)39-14-12-20(15-19(39)11-13-36)40-17-37-26-27(40)22-16-24(32(33,34)35)41(29(43)25(22)38-28(26)42)23-10-6-8-18-7-4-5-9-21(18)23/h4-10,16-17,19-20H,11-12,14-15H2,1-3H3,(H,38,42)/t19-,20?/m1/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 618.62 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-4,6-dioxo-8-(trifluoromethyl)-5H-imidazo[4,5-c][1,7]naphthyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 165172468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).