[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate

C36H36F2N6O4 — CID 69167546

IUPAC[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate
SMILESCC1=C(CC(=O)NCc2c(C)cc(N)nc2COC(=O)c2ccccc2)C(=O)N(N(CC(F)(F)c2ccccn2)c2ccccc2)CC1
InChIInChI=1S/C36H36F2N6O4/c1-24-16-18-43(44(27-13-7-4-8-14-27)23-36(37,38)31-15-9-10-17-40-31)34(46)28(24)20-33(45)41-21-29-25(2)19-32(39)42-30(29)22-48-35(47)26-11-5-3-6-12-26/h3-15,17,19H,16,18,20-23H2,1-2H3,(H2,39,42)(H,41,45)
InChIKeyQCMUWQOTXQXPMF-UHFFFAOYSA-N
MW654.72 g/mol
LogP5.49
Rot. Bonds12

About [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate

[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate (PubChem CID 69167546) has the molecular formula C36H36F2N6O4 and a molecular weight of 654.72 g/mol. Its IUPAC name is [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate.

Molecular Properties

Compound Name[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate
PubChem CID69167546
Molecular FormulaC36H36F2N6O4
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate
SMILESCC1=C(CC(=O)NCc2c(C)cc(N)nc2COC(=O)c2ccccc2)C(=O)N(N(CC(F)(F)c2ccccn2)c2ccccc2)CC1
InChIInChI=1S/C36H36F2N6O4/c1-24-16-18-43(44(27-13-7-4-8-14-27)23-36(37,38)31-15-9-10-17-40-31)34(46)28(24)20-33(45)41-21-29-25(2)19-32(39)42-30(29)22-48-35(47)26-11-5-3-6-12-26/h3-15,17,19H,16,18,20-23H2,1-2H3,(H2,39,42)(H,41,45)
InChIKeyQCMUWQOTXQXPMF-UHFFFAOYSA-N
XLogP5.49
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
The IUPAC name of [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate (CID 69167546) is [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate.
What is the SMILES notation for [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
The canonical SMILES for [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate is CC1=C(CC(=O)NCc2c(C)cc(N)nc2COC(=O)c2ccccc2)C(=O)N(N(CC(F)(F)c2ccccn2)c2ccccc2)CC1.
What is the InChIKey of [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
The InChIKey is QCMUWQOTXQXPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O4/c1-24-16-18-43(44(27-13-7-4-8-14-27)23-36(37,38)31-15-9-10-17-40-31)34(46)28(24)20-33(45)41-21-29-25(2)19-32(39)42-30(29)22-48-35(47)26-11-5-3-6-12-26/h3-15,17,19H,16,18,20-23H2,1-2H3,(H2,39,42)(H,41,45).
What are the key properties of [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
[6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate has a molecular weight of 654.72 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[[[2-[1-(N-(2,2-difluoro-2-pyridin-2-ylethyl)anilino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate is sourced from PubChem (CID 69167546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).