[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate

C28H18BrF5N4O4 — CID 175537007

IUPAC[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(Br)c3ncnc(OCC(F)(F)F)c3n2-c2c(F)cc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C28H18BrF5N4O4/c29-21-22-25(26(37-14-36-22)41-13-28(32,33)34)38(23(21)16-6-8-17(9-7-16)42-27(35)39)24-19(30)10-18(11-20(24)31)40-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,35,39)
InChIKeyIJYAZELUMBGWEJ-UHFFFAOYSA-N
MW649.37 g/mol
LogP7.11
Rot. Bonds8

About [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate

[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (PubChem CID 175537007) has the molecular formula C28H18BrF5N4O4 and a molecular weight of 649.37 g/mol. Its IUPAC name is [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
PubChem CID175537007
Molecular FormulaC28H18BrF5N4O4
Molecular Weight649.37 g/mol
Exact Mass648.04
IUPAC Name[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(Br)c3ncnc(OCC(F)(F)F)c3n2-c2c(F)cc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C28H18BrF5N4O4/c29-21-22-25(26(37-14-36-22)41-13-28(32,33)34)38(23(21)16-6-8-17(9-7-16)42-27(35)39)24-19(30)10-18(11-20(24)31)40-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,35,39)
InChIKeyIJYAZELUMBGWEJ-UHFFFAOYSA-N
XLogP7.11
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.37
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate with MolForge

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Related Compounds

[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175536939
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175537082
tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782455
[4-[5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175537073
tert-butyl N-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782476
[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate
CID 175537042
(4-phenylmethoxy-2-pyridinyl) carbamate
CID 175517268
(2-bromo-6-fluoro-4-phenylmethoxyphenyl)boronic acid
CID 52987981
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 175536960
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090708
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640

Frequently Asked Questions

What is the IUPAC name of [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The IUPAC name of [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (CID 175537007) is [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.
What is the SMILES notation for [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The canonical SMILES for [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is NC(=O)Oc1ccc(-c2c(Br)c3ncnc(OCC(F)(F)F)c3n2-c2c(F)cc(OCc3ccccc3)cc2F)cc1.
What is the InChIKey of [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The InChIKey is IJYAZELUMBGWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF5N4O4/c29-21-22-25(26(37-14-36-22)41-13-28(32,33)34)38(23(21)16-6-8-17(9-7-16)42-27(35)39)24-19(30)10-18(11-20(24)31)40-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,35,39).
What are the key properties of [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate has a molecular weight of 649.37 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is sourced from PubChem (CID 175537007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).