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'}

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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).