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

C47H47FN8O5 — CID 164616677

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESC=C(C)C(=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/C47H47FN8O5/c1-7-56(46(60)27(2)3)41-24-33(23-36(30(41)6)43(57)50-26-38-28(4)20-29(5)51-44(38)58)32-13-15-42(49-25-32)54-16-18-55(19-17-54)47(61)37-21-31(12-14-39(37)48)22-40-34-10-8-9-11-35(34)45(59)53-52-40/h8-15,20-21,23-25H,2,7,16-19,22,26H2,1,3-6H3,(H,50,57)(H,51,58)(H,53,59)
InChIKeyLPDOHGNBHJLAJC-UHFFFAOYSA-N
MW822.94 g/mol
LogP6.15
Rot. Bonds11

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 164616677) has the molecular formula C47H47FN8O5 and a molecular weight of 822.94 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
PubChem CID164616677
Molecular FormulaC47H47FN8O5
Molecular Weight822.94 g/mol
Exact Mass822.37
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESC=C(C)C(=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/C47H47FN8O5/c1-7-56(46(60)27(2)3)41-24-33(23-36(30(41)6)43(57)50-26-38-28(4)20-29(5)51-44(38)58)32-13-15-42(49-25-32)54-16-18-55(19-17-54)47(61)37-21-31(12-14-39(37)48)22-40-34-10-8-9-11-35(34)45(59)53-52-40/h8-15,20-21,23-25H,2,7,16-19,22,26H2,1,3-6H3,(H,50,57)(H,51,58)(H,53,59)
InChIKeyLPDOHGNBHJLAJC-UHFFFAOYSA-N
XLogP6.15
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 164616677) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)amino]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is C=C(C)C(=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(2-methylprop-2-enoyl)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 LPDOHGNBHJLAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN8O5/c1-7-56(46(60)27(2)3)41-24-33(23-36(30(41)6)43(57)50-26-38-28(4)20-29(5)51-44(38)58)32-13-15-42(49-25-32)54-16-18-55(19-17-54)47(61)37-21-31(12-14-39(37)48)22-40-34-10-8-9-11-35(34)45(59)53-52-40/h8-15,20-21,23-25H,2,7,16-19,22,26H2,1,3-6H3,(H,50,57)(H,51,58)(H,53,59).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylprop-2-enoyl)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(2-methylprop-2-enoyl)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 822.94 g/mol, XLogP of 6.15, 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(2-methylprop-2-enoyl)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 164616677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).