3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide

C45H45FN8O5 — CID 164611464

IUPAC3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCCN(C(C)=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C45H45FN8O5/c1-6-54(29(5)55)40-23-32(22-35(28(40)4)42(56)48-25-37-26(2)19-27(3)49-43(37)57)31-12-14-41(47-24-31)52-15-17-53(18-16-52)45(59)36-20-30(11-13-38(36)46)21-39-33-9-7-8-10-34(33)44(58)51-50-39/h7-14,19-20,22-24H,6,15-18,21,25H2,1-5H3,(H,48,56)(H,49,57)(H,51,58)
InChIKeyASIWGKBRAQXXLI-UHFFFAOYSA-N
MW796.90 g/mol
LogP5.59
Rot. Bonds10

About 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide

3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 164611464) has the molecular formula C45H45FN8O5 and a molecular weight of 796.90 g/mol. Its IUPAC name is 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
PubChem CID164611464
Molecular FormulaC45H45FN8O5
Molecular Weight796.90 g/mol
Exact Mass796.35
IUPAC Name3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCCN(C(C)=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C45H45FN8O5/c1-6-54(29(5)55)40-23-32(22-35(28(40)4)42(56)48-25-37-26(2)19-27(3)49-43(37)57)31-12-14-41(47-24-31)52-15-17-53(18-16-52)45(59)36-20-30(11-13-38(36)46)21-39-33-9-7-8-10-34(33)44(58)51-50-39/h7-14,19-20,22-24H,6,15-18,21,25H2,1-5H3,(H,48,56)(H,49,57)(H,51,58)
InChIKeyASIWGKBRAQXXLI-UHFFFAOYSA-N
XLogP5.59
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 164611464) is 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is CCN(C(C)=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The InChIKey is ASIWGKBRAQXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN8O5/c1-6-54(29(5)55)40-23-32(22-35(28(40)4)42(56)48-25-37-26(2)19-27(3)49-43(37)57)31-12-14-41(47-24-31)52-15-17-53(18-16-52)45(59)36-20-30(11-13-38(36)46)21-39-33-9-7-8-10-34(33)44(58)51-50-39/h7-14,19-20,22-24H,6,15-18,21,25H2,1-5H3,(H,48,56)(H,49,57)(H,51,58).
What are the key properties of 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 796.90 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 164611464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).