tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

C27H33F2N3O3 — CID 129292478

IUPACtert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N3O3/c1-16(2)13-27(7,32-25(33)35-26(4,5)6)15-34-23-14-31-21(10-17(23)3)19-8-9-30-22-12-18(28)11-20(29)24(19)22/h8-12,14,16H,13,15H2,1-7H3,(H,32,33)/t27-/m0/s1
InChIKeyWQGZXRBBTKWGLG-MHZLTWQESA-N
MW485.58 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 129292478) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID129292478
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Nametert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N3O3/c1-16(2)13-27(7,32-25(33)35-26(4,5)6)15-34-23-14-31-21(10-17(23)3)19-8-9-30-22-12-18(28)11-20(29)24(19)22/h8-12,14,16H,13,15H2,1-7H3,(H,32,33)/t27-/m0/s1
InChIKeyWQGZXRBBTKWGLG-MHZLTWQESA-N
XLogP6.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 129292478) is tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is Cc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is WQGZXRBBTKWGLG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-16(2)13-27(7,32-25(33)35-26(4,5)6)15-34-23-14-31-21(10-17(23)3)19-8-9-30-22-12-18(28)11-20(29)24(19)22/h8-12,14,16H,13,15H2,1-7H3,(H,32,33)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 129292478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).