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-(3-methylbutanoylamino)benzamide

C46H47FN8O5 — CID 164625179

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-(3-methylbutanoylamino)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CC(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C46H47FN8O5/c1-26(2)18-42(56)51-39-23-32(22-35(29(39)5)43(57)49-25-37-27(3)19-28(4)50-44(37)58)31-11-13-41(48-24-31)54-14-16-55(17-15-54)46(60)36-20-30(10-12-38(36)47)21-40-33-8-6-7-9-34(33)45(59)53-52-40/h6-13,19-20,22-24,26H,14-18,21,25H2,1-5H3,(H,49,57)(H,50,58)(H,51,56)(H,53,59)
InChIKeyIZCXXYQSEKORLW-UHFFFAOYSA-N
MW810.93 g/mol
LogP6.21
Rot. Bonds11

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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)benzamide (PubChem CID 164625179) has the molecular formula C46H47FN8O5 and a molecular weight of 810.93 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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)benzamide
PubChem CID164625179
Molecular FormulaC46H47FN8O5
Molecular Weight810.93 g/mol
Exact Mass810.37
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-(3-methylbutanoylamino)benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CC(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C46H47FN8O5/c1-26(2)18-42(56)51-39-23-32(22-35(29(39)5)43(57)49-25-37-27(3)19-28(4)50-44(37)58)31-11-13-41(48-24-31)54-14-16-55(17-15-54)46(60)36-20-30(10-12-38(36)47)21-40-33-8-6-7-9-34(33)45(59)53-52-40/h6-13,19-20,22-24,26H,14-18,21,25H2,1-5H3,(H,49,57)(H,50,58)(H,51,56)(H,53,59)
InChIKeyIZCXXYQSEKORLW-UHFFFAOYSA-N
XLogP6.21
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.93
LogP ≤ 56.21
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-(3-methylbutanoylamino)benzamide with MolForge

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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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)benzamide (CID 164625179) 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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CC(C)C)c2C)c(=O)[nH]1.
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-(3-methylbutanoylamino)benzamide?
The InChIKey is IZCXXYQSEKORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN8O5/c1-26(2)18-42(56)51-39-23-32(22-35(29(39)5)43(57)49-25-37-27(3)19-28(4)50-44(37)58)31-11-13-41(48-24-31)54-14-16-55(17-15-54)46(60)36-20-30(10-12-38(36)47)21-40-33-8-6-7-9-34(33)45(59)53-52-40/h6-13,19-20,22-24,26H,14-18,21,25H2,1-5H3,(H,49,57)(H,50,58)(H,51,56)(H,53,59).
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-(3-methylbutanoylamino)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-(3-methylbutanoylamino)benzamide has a molecular weight of 810.93 g/mol, XLogP of 6.21, 11 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-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 164625179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).