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-(2-methylprop-2-enoylamino)benzamide

C45H43FN8O5 — CID 164618579

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-(2-methylprop-2-enoylamino)benzamide
SMILESC=C(C)C(=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/C45H43FN8O5/c1-25(2)41(55)50-38-22-31(21-34(28(38)5)42(56)48-24-36-26(3)18-27(4)49-43(36)57)30-11-13-40(47-23-30)53-14-16-54(17-15-53)45(59)35-19-29(10-12-37(35)46)20-39-32-8-6-7-9-33(32)44(58)52-51-39/h6-13,18-19,21-23H,1,14-17,20,24H2,2-5H3,(H,48,56)(H,49,57)(H,50,55)(H,52,58)
InChIKeyFWWMUNXNTTYSBN-UHFFFAOYSA-N
MW794.89 g/mol
LogP5.74
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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)benzamide (PubChem CID 164618579) has the molecular formula C45H43FN8O5 and a molecular weight of 794.89 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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)benzamide
PubChem CID164618579
Molecular FormulaC45H43FN8O5
Molecular Weight794.89 g/mol
Exact Mass794.33
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-(2-methylprop-2-enoylamino)benzamide
SMILESC=C(C)C(=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/C45H43FN8O5/c1-25(2)41(55)50-38-22-31(21-34(28(38)5)42(56)48-24-36-26(3)18-27(4)49-43(36)57)30-11-13-40(47-23-30)53-14-16-54(17-15-53)45(59)35-19-29(10-12-37(35)46)20-39-32-8-6-7-9-33(32)44(58)52-51-39/h6-13,18-19,21-23H,1,14-17,20,24H2,2-5H3,(H,48,56)(H,49,57)(H,50,55)(H,52,58)
InChIKeyFWWMUNXNTTYSBN-UHFFFAOYSA-N
XLogP5.74
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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-(2-methylprop-2-enoylamino)benzamide with MolForge

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Related Compounds

Gsk2816126
CID 68210102
Gsk 343
CID 71268957
Unc1999
CID 72551585
6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
Bms-566419
CID 9913339
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
CID 91884579
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764

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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)benzamide (CID 164618579) 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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)benzamide is C=C(C)C(=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-(2-methylprop-2-enoylamino)benzamide?
The InChIKey is FWWMUNXNTTYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43FN8O5/c1-25(2)41(55)50-38-22-31(21-34(28(38)5)42(56)48-24-36-26(3)18-27(4)49-43(36)57)30-11-13-40(47-23-30)53-14-16-54(17-15-53)45(59)35-19-29(10-12-37(35)46)20-39-32-8-6-7-9-33(32)44(58)52-51-39/h6-13,18-19,21-23H,1,14-17,20,24H2,2-5H3,(H,48,56)(H,49,57)(H,50,55)(H,52,58).
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-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)benzamide has a molecular weight of 794.89 g/mol, XLogP of 5.74, 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-(2-methylprop-2-enoylamino)benzamide is sourced from PubChem (CID 164618579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).