benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate

C28H29F2N3O3 — CID 170337417

IUPACbenzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(O[C@H]2[C@@H]3CNC[C@@]32C)nc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C28H29F2N3O3/c1-27(2,33-26(34)35-15-17-7-5-4-6-8-17)18-11-23(20-10-9-19(29)13-22(20)30)32-24(12-18)36-25-21-14-31-16-28(21,25)3/h4-13,21,25,31H,14-16H2,1-3H3,(H,33,34)/t21-,25-,28-/m0/s1
InChIKeyLUXFIOJWPGUPHX-QLADTWODSA-N
MW493.55 g/mol
LogP5.18
Rot. Bonds7

About benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate

benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 170337417) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID170337417
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Namebenzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(O[C@H]2[C@@H]3CNC[C@@]32C)nc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C28H29F2N3O3/c1-27(2,33-26(34)35-15-17-7-5-4-6-8-17)18-11-23(20-10-9-19(29)13-22(20)30)32-24(12-18)36-25-21-14-31-16-28(21,25)3/h4-13,21,25,31H,14-16H2,1-3H3,(H,33,34)/t21-,25-,28-/m0/s1
InChIKeyLUXFIOJWPGUPHX-QLADTWODSA-N
XLogP5.18
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170323241
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175958852
benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122501534
benzyl N-[3-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 68968543
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
CID 170323440
benzyl N-[[(2S)-6,6-dimethylmorpholin-2-yl]methyl]carbamate
CID 154726666
benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
CID 170387672
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate (CID 170337417) is benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1cc(O[C@H]2[C@@H]3CNC[C@@]32C)nc(-c2ccc(F)cc2F)c1.
What is the InChIKey of benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is LUXFIOJWPGUPHX-QLADTWODSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-27(2,33-26(34)35-15-17-7-5-4-6-8-17)18-11-23(20-10-9-19(29)13-22(20)30)32-24(12-18)36-25-21-14-31-16-28(21,25)3/h4-13,21,25,31H,14-16H2,1-3H3,(H,33,34)/t21-,25-,28-/m0/s1.
What are the key properties of benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 493.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 170337417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).