5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine

C36H58F4N6O2 — CID 135216829

IUPAC5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)NCC(F)(F)COc1ccc(C(C)(C)CCC(C)(C)NCC(F)(F)COc2ccc(N3CCN(C(C)(C)C)CC3)nc2)nc1
InChIInChI=1S/C36H58F4N6O2/c1-31(2,3)43-23-35(37,38)25-47-27-11-13-29(41-21-27)33(7,8)15-16-34(9,10)44-24-36(39,40)26-48-28-12-14-30(42-22-28)45-17-19-46(20-18-45)32(4,5)6/h11-14,21-22,43-44H,15-20,23-26H2,1-10H3
InChIKeyJGFYDSRMNQKJLF-UHFFFAOYSA-N
MW682.89 g/mol
LogP6.94
Rot. Bonds16

About 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine

5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine (PubChem CID 135216829) has the molecular formula C36H58F4N6O2 and a molecular weight of 682.89 g/mol. Its IUPAC name is 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine
PubChem CID135216829
Molecular FormulaC36H58F4N6O2
Molecular Weight682.89 g/mol
Exact Mass682.46
IUPAC Name5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine
SMILESCC(C)(C)NCC(F)(F)COc1ccc(C(C)(C)CCC(C)(C)NCC(F)(F)COc2ccc(N3CCN(C(C)(C)C)CC3)nc2)nc1
InChIInChI=1S/C36H58F4N6O2/c1-31(2,3)43-23-35(37,38)25-47-27-11-13-29(41-21-27)33(7,8)15-16-34(9,10)44-24-36(39,40)26-48-28-12-14-30(42-22-28)45-17-19-46(20-18-45)32(4,5)6/h11-14,21-22,43-44H,15-20,23-26H2,1-10H3
InChIKeyJGFYDSRMNQKJLF-UHFFFAOYSA-N
XLogP6.94
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine?
The IUPAC name of 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine (CID 135216829) is 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine.
What is the SMILES notation for 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine?
The canonical SMILES for 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine is CC(C)(C)NCC(F)(F)COc1ccc(C(C)(C)CCC(C)(C)NCC(F)(F)COc2ccc(N3CCN(C(C)(C)C)CC3)nc2)nc1.
What is the InChIKey of 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine?
The InChIKey is JGFYDSRMNQKJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58F4N6O2/c1-31(2,3)43-23-35(37,38)25-47-27-11-13-29(41-21-27)33(7,8)15-16-34(9,10)44-24-36(39,40)26-48-28-12-14-30(42-22-28)45-17-19-46(20-18-45)32(4,5)6/h11-14,21-22,43-44H,15-20,23-26H2,1-10H3.
What are the key properties of 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine?
5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine has a molecular weight of 682.89 g/mol, XLogP of 6.94, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-pyridinyl]-N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2,5-dimethylhexan-2-amine is sourced from PubChem (CID 135216829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).