[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate

C28H19BrF4N4O4 — CID 175536939

IUPAC[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(Br)c3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C28H19BrF4N4O4/c29-21-22-24(27(36-14-35-22)41-26(33)25(31)32)37(23(21)16-6-8-17(9-7-16)40-28(34)38)20-11-10-18(12-19(20)30)39-13-15-4-2-1-3-5-15/h1-12,14,25-26H,13H2,(H2,34,38)
InChIKeyZOFLBGUWTQPBBQ-UHFFFAOYSA-N
MW631.38 g/mol
LogP6.97
Rot. Bonds9

About [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate

[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (PubChem CID 175536939) has the molecular formula C28H19BrF4N4O4 and a molecular weight of 631.38 g/mol. Its IUPAC name is [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
PubChem CID175536939
Molecular FormulaC28H19BrF4N4O4
Molecular Weight631.38 g/mol
Exact Mass630.05
IUPAC Name[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(-c2c(Br)c3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C28H19BrF4N4O4/c29-21-22-24(27(36-14-35-22)41-26(33)25(31)32)37(23(21)16-6-8-17(9-7-16)40-28(34)38)20-11-10-18(12-19(20)30)39-13-15-4-2-1-3-5-15/h1-12,14,25-26H,13H2,(H2,34,38)
InChIKeyZOFLBGUWTQPBBQ-UHFFFAOYSA-N
XLogP6.97
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.38
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[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-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 175536960
[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-[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
tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate
CID 175537002
tert-butyl N-[3,5-difluoro-4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 175536932
2-fluoro-1-nitroso-4-phenylmethoxybenzene
CID 123801524
(4-phenylmethoxy-2-pyridinyl) carbamate
CID 175517268
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661

Frequently Asked Questions

What is the IUPAC name of [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The IUPAC name of [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (CID 175536939) is [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.
What is the SMILES notation for [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The canonical SMILES for [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is NC(=O)Oc1ccc(-c2c(Br)c3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1.
What is the InChIKey of [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The InChIKey is ZOFLBGUWTQPBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF4N4O4/c29-21-22-24(27(36-14-35-22)41-26(33)25(31)32)37(23(21)16-6-8-17(9-7-16)40-28(34)38)20-11-10-18(12-19(20)30)39-13-15-4-2-1-3-5-15/h1-12,14,25-26H,13H2,(H2,34,38).
What are the key properties of [4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate has a molecular weight of 631.38 g/mol, XLogP of 6.97, 9 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-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is sourced from PubChem (CID 175536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).