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

C23H31ClFN3O3 — CID 118429819

IUPACtert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClFN3O3/c1-14(2)11-23(7,28-21(29)31-22(4,5)6)13-30-19-9-8-18(27-15(19)3)16-10-20(24)26-12-17(16)25/h8-10,12,14H,11,13H2,1-7H3,(H,28,29)/t23-/m0/s1
InChIKeyIDPZXFFXROSQNM-QHCPKHFHSA-N
MW451.97 g/mol
LogP5.95
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429819) has the molecular formula C23H31ClFN3O3 and a molecular weight of 451.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429819
Molecular FormulaC23H31ClFN3O3
Molecular Weight451.97 g/mol
Exact Mass451.20
IUPAC Nametert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClFN3O3/c1-14(2)11-23(7,28-21(29)31-22(4,5)6)13-30-19-9-8-18(27-15(19)3)16-10-20(24)26-12-17(16)25/h8-10,12,14H,11,13H2,1-7H3,(H,28,29)/t23-/m0/s1
InChIKeyIDPZXFFXROSQNM-QHCPKHFHSA-N
XLogP5.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-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-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429819) is tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is Cc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is IDPZXFFXROSQNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31ClFN3O3/c1-14(2)11-23(7,28-21(29)31-22(4,5)6)13-30-19-9-8-18(27-15(19)3)16-10-20(24)26-12-17(16)25/h8-10,12,14H,11,13H2,1-7H3,(H,28,29)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 451.97 g/mol, XLogP of 5.95, 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-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).