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

C32H26F6N4O4 — CID 175536932

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)c(F)c2)c(F)c1
InChIInChI=1S/C32H26F6N4O4/c1-32(2,3)46-31(43)41-18-11-21(34)26(22(35)12-18)24-14-23-27(30(40-16-39-23)45-29(38)28(36)37)42(24)19-9-10-25(20(33)13-19)44-15-17-7-5-4-6-8-17/h4-14,16,28-29H,15H2,1-3H3,(H,41,43)
InChIKeyQQVTUTWDGKLQRR-UHFFFAOYSA-N
MW644.57 g/mol
LogP8.37
Rot. Bonds9

About 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

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 (PubChem CID 175536932) has the molecular formula C32H26F6N4O4 and a molecular weight of 644.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175536932
Molecular FormulaC32H26F6N4O4
Molecular Weight644.57 g/mol
Exact Mass644.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)c(F)c2)c(F)c1
InChIInChI=1S/C32H26F6N4O4/c1-32(2,3)46-31(43)41-18-11-21(34)26(22(35)12-18)24-14-23-27(30(40-16-39-23)45-29(38)28(36)37)42(24)19-9-10-25(20(33)13-19)44-15-17-7-5-4-6-8-17/h4-14,16,28-29H,15H2,1-3H3,(H,41,43)
InChIKeyQQVTUTWDGKLQRR-UHFFFAOYSA-N
XLogP8.37
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate
CID 175537047
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
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
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
[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
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
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-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782549
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175536939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1cc(F)c(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)c(F)c2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is QQVTUTWDGKLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N4O4/c1-32(2,3)46-31(43)41-18-11-21(34)26(22(35)12-18)24-14-23-27(30(40-16-39-23)45-29(38)28(36)37)42(24)19-9-10-25(20(33)13-19)44-15-17-7-5-4-6-8-17/h4-14,16,28-29H,15H2,1-3H3,(H,41,43).
What are the key properties of 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?
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 has a molecular weight of 644.57 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175536932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).