benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate

C33H24F2N4O2 — CID 59130770

IUPACbenzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C33H24F2N4O2/c34-28-8-4-7-27(31(28)35)32-37-29-17-18-39(20-30(29)38-32)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)36-33(40)41-21-23-5-2-1-3-6-23/h1-18,20H,19,21H2,(H,36,40)
InChIKeyGJRILCBIHBFECH-UHFFFAOYSA-N
MW546.58 g/mol
LogP7.79
Rot. Bonds7

About benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate

benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate (PubChem CID 59130770) has the molecular formula C33H24F2N4O2 and a molecular weight of 546.58 g/mol. Its IUPAC name is benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate
PubChem CID59130770
Molecular FormulaC33H24F2N4O2
Molecular Weight546.58 g/mol
Exact Mass546.19
IUPAC Namebenzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C33H24F2N4O2/c34-28-8-4-7-27(31(28)35)32-37-29-17-18-39(20-30(29)38-32)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)36-33(40)41-21-23-5-2-1-3-6-23/h1-18,20H,19,21H2,(H,36,40)
InChIKeyGJRILCBIHBFECH-UHFFFAOYSA-N
XLogP7.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate (CID 59130770) is benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate is O=C(Nc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate?
The InChIKey is GJRILCBIHBFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N4O2/c34-28-8-4-7-27(31(28)35)32-37-29-17-18-39(20-30(29)38-32)19-22-9-11-24(12-10-22)25-13-15-26(16-14-25)36-33(40)41-21-23-5-2-1-3-6-23/h1-18,20H,19,21H2,(H,36,40).
What are the key properties of benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate?
benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate has a molecular weight of 546.58 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 59130770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).