N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide

C47H48FN9O6 — CID 164611612

IUPACN-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CCC(=O)N(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C47H48FN9O6/c1-27-20-28(2)51-45(61)37(27)26-50-44(60)35-23-32(24-39(29(35)3)52-42(58)14-15-43(59)55(4)5)31-11-13-41(49-25-31)56-16-18-57(19-17-56)47(63)36-21-30(10-12-38(36)48)22-40-33-8-6-7-9-34(33)46(62)54-53-40/h6-13,20-21,23-25H,14-19,22,26H2,1-5H3,(H,50,60)(H,51,61)(H,52,58)(H,54,62)
InChIKeyFMUUGKMLTMNHFS-UHFFFAOYSA-N
MW853.96 g/mol
LogP5.03
Rot. Bonds12

About N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide

N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide (PubChem CID 164611612) has the molecular formula C47H48FN9O6 and a molecular weight of 853.96 g/mol. Its IUPAC name is N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide
PubChem CID164611612
Molecular FormulaC47H48FN9O6
Molecular Weight853.96 g/mol
Exact Mass853.37
IUPAC NameN-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CCC(=O)N(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C47H48FN9O6/c1-27-20-28(2)51-45(61)37(27)26-50-44(60)35-23-32(24-39(29(35)3)52-42(58)14-15-43(59)55(4)5)31-11-13-41(49-25-31)56-16-18-57(19-17-56)47(63)36-21-30(10-12-38(36)48)22-40-33-8-6-7-9-34(33)46(62)54-53-40/h6-13,20-21,23-25H,14-19,22,26H2,1-5H3,(H,50,60)(H,51,61)(H,52,58)(H,54,62)
InChIKeyFMUUGKMLTMNHFS-UHFFFAOYSA-N
XLogP5.03
TPSA193.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.96
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide with MolForge

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Related Compounds

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-[(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
1-(sec-butyl)-N-((1-ethyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide
CID 86765324
6-(8-fluoro-4-methyl-1-oxophthalazin-2-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
CID 54772237

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide (CID 164611612) is N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CCC(=O)N(C)C)c2C)c(=O)[nH]1.
What is the InChIKey of N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide?
The InChIKey is FMUUGKMLTMNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48FN9O6/c1-27-20-28(2)51-45(61)37(27)26-50-44(60)35-23-32(24-39(29(35)3)52-42(58)14-15-43(59)55(4)5)31-11-13-41(49-25-31)56-16-18-57(19-17-56)47(63)36-21-30(10-12-38(36)48)22-40-33-8-6-7-9-34(33)46(62)54-53-40/h6-13,20-21,23-25H,14-19,22,26H2,1-5H3,(H,50,60)(H,51,61)(H,52,58)(H,54,62).
What are the key properties of N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide?
N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide has a molecular weight of 853.96 g/mol, XLogP of 5.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylphenyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 164611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).