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

C23H30ClF2N3O3 — CID 118429752

IUPACtert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClF2N3O3/c1-14(2)12-23(6,29-21(30)32-22(3,4)5)13-31-18-8-7-16(28-19(18)24)15-9-10-27-17(11-15)20(25)26/h7-11,14,20H,12-13H2,1-6H3,(H,29,30)/t23-/m0/s1
InChIKeyHPNKCULQQWRCGT-QHCPKHFHSA-N
MW469.96 g/mol
LogP6.44
Rot. Bonds8

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

tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429752) has the molecular formula C23H30ClF2N3O3 and a molecular weight of 469.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429752
Molecular FormulaC23H30ClF2N3O3
Molecular Weight469.96 g/mol
Exact Mass469.19
IUPAC Nametert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClF2N3O3/c1-14(2)12-23(6,29-21(30)32-22(3,4)5)13-31-18-8-7-16(28-19(18)24)15-9-10-27-17(11-15)20(25)26/h7-11,14,20H,12-13H2,1-6H3,(H,29,30)/t23-/m0/s1
InChIKeyHPNKCULQQWRCGT-QHCPKHFHSA-N
XLogP6.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.96
LogP ≤ 56.44
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-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-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

Related Compounds

Pilavapadin
CID 118419773
US10155760, Example 238
CID 118419882
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 66
CID 118429681
US10155760, Example 117
CID 118429768
US10155760, Example 120
CID 118429774
US10155760, Example 147
CID 118429884
US10155760, Example 146
CID 118429917
US10155760, Example 237
CID 118429996
2-Chloro-3-(2-pyridin-4-yl-ethyl)-5-(pyrrolidin-2-ylmethoxy)-pyridine
CID 11809281

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429752) is tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(C(F)F)c2)nc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is HPNKCULQQWRCGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30ClF2N3O3/c1-14(2)12-23(6,29-21(30)32-22(3,4)5)13-31-18-8-7-16(28-19(18)24)15-9-10-27-17(11-15)20(25)26/h7-11,14,20H,12-13H2,1-6H3,(H,29,30)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 469.96 g/mol, XLogP of 6.44, 8 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-[[2-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).