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

C46H47FN8O5 — CID 164611919

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCCC(=O)N(CC)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/C46H47FN8O5/c1-6-42(56)55(7-2)40-24-32(23-35(29(40)5)43(57)49-26-37-27(3)20-28(4)50-44(37)58)31-13-15-41(48-25-31)53-16-18-54(19-17-53)46(60)36-21-30(12-14-38(36)47)22-39-33-10-8-9-11-34(33)45(59)52-51-39/h8-15,20-21,23-25H,6-7,16-19,22,26H2,1-5H3,(H,49,57)(H,50,58)(H,52,59)
InChIKeyRERIIBOQUJUPDM-UHFFFAOYSA-N
MW810.93 g/mol
LogP5.98
Rot. Bonds11

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 164611919) 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]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
PubChem CID164611919
Molecular FormulaC46H47FN8O5
Molecular Weight810.93 g/mol
Exact Mass810.37
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCCC(=O)N(CC)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/C46H47FN8O5/c1-6-42(56)55(7-2)40-24-32(23-35(29(40)5)43(57)49-26-37-27(3)20-28(4)50-44(37)58)31-13-15-41(48-25-31)53-16-18-54(19-17-53)46(60)36-21-30(12-14-38(36)47)22-39-33-10-8-9-11-34(33)45(59)52-51-39/h8-15,20-21,23-25H,6-7,16-19,22,26H2,1-5H3,(H,49,57)(H,50,58)(H,52,59)
InChIKeyRERIIBOQUJUPDM-UHFFFAOYSA-N
XLogP5.98
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.93
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 164611919) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is CCC(=O)N(CC)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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The InChIKey is RERIIBOQUJUPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN8O5/c1-6-42(56)55(7-2)40-24-32(23-35(29(40)5)43(57)49-26-37-27(3)20-28(4)50-44(37)58)31-13-15-41(48-25-31)53-16-18-54(19-17-53)46(60)36-21-30(12-14-38(36)47)22-39-33-10-8-9-11-34(33)45(59)52-51-39/h8-15,20-21,23-25H,6-7,16-19,22,26H2,1-5H3,(H,49,57)(H,50,58)(H,52,59).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(propanoyl)amino]-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 810.93 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 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]-3-[ethyl(propanoyl)amino]-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 164611919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).