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

C39H37BrF2N8O4 — CID 171068367

IUPACtert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3ncc(Br)nc32)CC1
InChIInChI=1S/C39H37BrF2N8O4/c1-39(2,3)54-38(53)46-16-12-27(13-17-46)50-35-34(44-20-32(40)45-35)49(37(50)52)26-10-7-23(8-11-26)36(51)47-18-14-28-29-5-4-15-43-33(29)48(31(28)22-47)21-24-6-9-25(41)19-30(24)42/h4-11,15,19-20,27H,12-14,16-18,21-22H2,1-3H3
InChIKeyFKDZFFKIJYNQOT-UHFFFAOYSA-N
MW799.68 g/mol
LogP6.79
Rot. Bonds5

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

tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 171068367) has the molecular formula C39H37BrF2N8O4 and a molecular weight of 799.68 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID171068367
Molecular FormulaC39H37BrF2N8O4
Molecular Weight799.68 g/mol
Exact Mass798.21
IUPAC Nametert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3ncc(Br)nc32)CC1
InChIInChI=1S/C39H37BrF2N8O4/c1-39(2,3)54-38(53)46-16-12-27(13-17-46)50-35-34(44-20-32(40)45-35)49(37(50)52)26-10-7-23(8-11-26)36(51)47-18-14-28-29-5-4-15-43-33(29)48(31(28)22-47)21-24-6-9-25(41)19-30(24)42/h4-11,15,19-20,27H,12-14,16-18,21-22H2,1-3H3
InChIKeyFKDZFFKIJYNQOT-UHFFFAOYSA-N
XLogP6.79
TPSA120.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate (CID 171068367) is tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-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)cc3)c3ncc(Br)nc32)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is FKDZFFKIJYNQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BrF2N8O4/c1-39(2,3)54-38(53)46-16-12-27(13-17-46)50-35-34(44-20-32(40)45-35)49(37(50)52)26-10-7-23(8-11-26)36(51)47-18-14-28-29-5-4-15-43-33(29)48(31(28)22-47)21-24-6-9-25(41)19-30(24)42/h4-11,15,19-20,27H,12-14,16-18,21-22H2,1-3H3.
What are the key properties of tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 799.68 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-1-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).