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

C24H33F2N3O3 — CID 118429913

IUPACtert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33F2N3O3/c1-15(2)12-24(7,29-22(30)32-23(4,5)6)14-31-20-13-28-18(10-16(20)3)17-8-9-27-19(11-17)21(25)26/h8-11,13,15,21H,12,14H2,1-7H3,(H,29,30)/t24-/m0/s1
InChIKeyOCSUUTZAUNLRDO-DEOSSOPVSA-N
MW449.54 g/mol
LogP6.10
Rot. Bonds8

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

tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429913) has the molecular formula C24H33F2N3O3 and a molecular weight of 449.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429913
Molecular FormulaC24H33F2N3O3
Molecular Weight449.54 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33F2N3O3/c1-15(2)12-24(7,29-22(30)32-23(4,5)6)14-31-20-13-28-18(10-16(20)3)17-8-9-27-19(11-17)21(25)26/h8-11,13,15,21H,12,14H2,1-7H3,(H,29,30)/t24-/m0/s1
InChIKeyOCSUUTZAUNLRDO-DEOSSOPVSA-N
XLogP6.10
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429913) is tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is Cc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is OCSUUTZAUNLRDO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33F2N3O3/c1-15(2)12-24(7,29-22(30)32-23(4,5)6)14-31-20-13-28-18(10-16(20)3)17-8-9-27-19(11-17)21(25)26/h8-11,13,15,21H,12,14H2,1-7H3,(H,29,30)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 449.54 g/mol, XLogP of 6.10, 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-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).