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-methyl-3-(propanoylamino)benzamide

C44H43FN8O5 — CID 164617276

IUPACN-[(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-methyl-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(-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/C44H43FN8O5/c1-5-40(54)49-37-22-30(21-33(27(37)4)41(55)47-24-35-25(2)18-26(3)48-42(35)56)29-11-13-39(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(10-12-36(34)45)20-38-31-8-6-7-9-32(31)43(57)51-50-38/h6-13,18-19,21-23H,5,14-17,20,24H2,1-4H3,(H,47,55)(H,48,56)(H,49,54)(H,51,57)
InChIKeyYLEIVKBLZYEPPM-UHFFFAOYSA-N
MW782.88 g/mol
LogP5.57
Rot. Bonds10

About 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-methyl-3-(propanoylamino)benzamide

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-methyl-3-(propanoylamino)benzamide (PubChem CID 164617276) has the molecular formula C44H43FN8O5 and a molecular weight of 782.88 g/mol. Its IUPAC name is 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-methyl-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(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-methyl-3-(propanoylamino)benzamide
PubChem CID164617276
Molecular FormulaC44H43FN8O5
Molecular Weight782.88 g/mol
Exact Mass782.33
IUPAC NameN-[(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-methyl-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(-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/C44H43FN8O5/c1-5-40(54)49-37-22-30(21-33(27(37)4)41(55)47-24-35-25(2)18-26(3)48-42(35)56)29-11-13-39(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(10-12-36(34)45)20-38-31-8-6-7-9-32(31)43(57)51-50-38/h6-13,18-19,21-23H,5,14-17,20,24H2,1-4H3,(H,47,55)(H,48,56)(H,49,54)(H,51,57)
InChIKeyYLEIVKBLZYEPPM-UHFFFAOYSA-N
XLogP5.57
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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-methyl-3-(propanoylamino)benzamide 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 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-methyl-3-(propanoylamino)benzamide?
The IUPAC name of 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-methyl-3-(propanoylamino)benzamide (CID 164617276) is 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-methyl-3-(propanoylamino)benzamide.
What is the SMILES notation for 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-methyl-3-(propanoylamino)benzamide?
The canonical SMILES for 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-methyl-3-(propanoylamino)benzamide is CCC(=O)Nc1cc(-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 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-methyl-3-(propanoylamino)benzamide?
The InChIKey is YLEIVKBLZYEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43FN8O5/c1-5-40(54)49-37-22-30(21-33(27(37)4)41(55)47-24-35-25(2)18-26(3)48-42(35)56)29-11-13-39(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(10-12-36(34)45)20-38-31-8-6-7-9-32(31)43(57)51-50-38/h6-13,18-19,21-23H,5,14-17,20,24H2,1-4H3,(H,47,55)(H,48,56)(H,49,54)(H,51,57).
What are the key properties of 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-methyl-3-(propanoylamino)benzamide?
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-methyl-3-(propanoylamino)benzamide has a molecular weight of 782.88 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-3-(propanoylamino)benzamide is sourced from PubChem (CID 164617276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).