tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate

C38H36BrF2N9O4 — CID 171068233

About tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 171068233) has the molecular formula C38H36BrF2N9O4 and a molecular weight of 800.67 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
• PubChem CID: 171068233
• Molecular Formula: C38H36BrF2N9O4
• Molecular Weight: 800.67 g/mol
• Exact Mass: 799.20
• IUPAC Name: tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)nc3)c3ncc(Br)nc32)CC1
• InChI: InChI=1S/C38H36BrF2N9O4/c1-38(2,3)54-37(53)46-14-10-24(11-15-46)49-34-33(44-19-31(39)45-34)50(36(49)52)25-8-9-29(43-18-25)35(51)47-16-12-26-27-5-4-13-42-32(27)48(30(26)21-47)20-22-6-7-23(40)17-28(22)41/h4-9,13,17-19,24H,10-12,14-16,20-21H2,1-3H3
• InChIKey: LKVYRSDIFNRSSA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 133.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate (CID 171068233) is tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)nc3)c3ncc(Br)nc32)CC1.

What is the InChIKey of tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?

The InChIKey is LKVYRSDIFNRSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrF2N9O4/c1-38(2,3)54-37(53)46-14-10-24(11-15-46)49-34-33(44-19-31(39)45-34)50(36(49)52)25-8-9-29(43-18-25)35(51)47-16-12-26-27-5-4-13-42-32(27)48(30(26)21-47)20-22-6-7-23(40)17-28(22)41/h4-9,13,17-19,24H,10-12,14-16,20-21H2,1-3H3.

What are the key properties of tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 800.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).