tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C35H34F3N9O3 — CID 176896343

About tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 176896343) has the molecular formula C35H34F3N9O3 and a molecular weight of 685.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 176896343
• Molecular Formula: C35H34F3N9O3
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.27
• IUPAC Name: tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: Cn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)c(=O)n5C)cn2)cn1
• InChI: InChI=1S/C35H34F3N9O3/c1-34(2,3)50-33(49)46-14-12-45(13-15-46)28-11-7-23(16-24(28)35(36,37)38)47-31-29(44(5)32(47)48)19-40-27-10-9-26(42-30(27)31)21-6-8-25(39-17-21)22-18-41-43(4)20-22/h6-11,16-20H,12-15H2,1-5H3
• InChIKey: LTNVNODBMATQAL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 116.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 176896343) is tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)c(=O)n5C)cn2)cn1.

What is the InChIKey of tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is LTNVNODBMATQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N9O3/c1-34(2,3)50-33(49)46-14-12-45(13-15-46)28-11-7-23(16-24(28)35(36,37)38)47-31-29(44(5)32(47)48)19-40-27-10-9-26(42-30(27)31)21-6-8-25(39-17-21)22-18-41-43(4)20-22/h6-11,16-20H,12-15H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 685.71 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).