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

C30H32F2N6O4 — CID 15982839

IUPAC[6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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(NCC(F)(F)c2ccccn2)CC1
InChIInChI=1S/C30H32F2N6O4/c1-19-11-13-38(36-18-30(31,32)25-10-6-7-12-34-25)28(40)22(19)15-27(39)35-16-23-20(2)14-26(33)37-24(23)17-42-29(41)21-8-4-3-5-9-21/h3-10,12,14,36H,11,13,15-18H2,1-2H3,(H2,33,37)(H,35,39)
InChIKeySXTJSIAKLVYCEZ-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.58
Rot. Bonds11

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

[6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate (PubChem CID 15982839) has the molecular formula C30H32F2N6O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate
PubChem CID15982839
Molecular FormulaC30H32F2N6O4
Molecular Weight578.62 g/mol
Exact Mass578.25
IUPAC Name[6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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(NCC(F)(F)c2ccccn2)CC1
InChIInChI=1S/C30H32F2N6O4/c1-19-11-13-38(36-18-30(31,32)25-10-6-7-12-34-25)28(40)22(19)15-27(39)35-16-23-20(2)14-26(33)37-24(23)17-42-29(41)21-8-4-3-5-9-21/h3-10,12,14,36H,11,13,15-18H2,1-2H3,(H2,33,37)(H,35,39)
InChIKeySXTJSIAKLVYCEZ-UHFFFAOYSA-N
XLogP3.58
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate (CID 15982839) is [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-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(NCC(F)(F)c2ccccn2)CC1.
What is the InChIKey of [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
The InChIKey is SXTJSIAKLVYCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4/c1-19-11-13-38(36-18-30(31,32)25-10-6-7-12-34-25)28(40)22(19)15-27(39)35-16-23-20(2)14-26(33)37-24(23)17-42-29(41)21-8-4-3-5-9-21/h3-10,12,14,36H,11,13,15-18H2,1-2H3,(H2,33,37)(H,35,39).
What are the key properties of [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate?
[6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate has a molecular weight of 578.62 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[[[2-[1-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]-4-methyl-2-pyridinyl]methyl benzoate is sourced from PubChem (CID 15982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).