5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide

C48H54FN9O5 — CID 177118654

IUPAC5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)NC)c2)c1
InChIInChI=1S/C48H54FN9O5/c1-3-32-7-6-8-35(25-32)36-28-40(45(60)50-2)44(51-29-36)48(63)57-15-13-33(14-16-57)30-54-17-19-55(20-18-54)31-43(59)56-21-23-58(24-22-56)47(62)39-26-34(11-12-41(39)49)27-42-37-9-4-5-10-38(37)46(61)53-52-42/h4-12,25-26,28-29,33H,3,13-24,27,30-31H2,1-2H3,(H,50,60)(H,53,61)
InChIKeyWBNAPLLQTZQYGU-UHFFFAOYSA-N
MW856.02 g/mol
LogP4.09
Rot. Bonds11

About 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide

5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide (PubChem CID 177118654) has the molecular formula C48H54FN9O5 and a molecular weight of 856.02 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide
PubChem CID177118654
Molecular FormulaC48H54FN9O5
Molecular Weight856.02 g/mol
Exact Mass855.42
IUPAC Name5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)NC)c2)c1
InChIInChI=1S/C48H54FN9O5/c1-3-32-7-6-8-35(25-32)36-28-40(45(60)50-2)44(51-29-36)48(63)57-15-13-33(14-16-57)30-54-17-19-55(20-18-54)31-43(59)56-21-23-58(24-22-56)47(62)39-26-34(11-12-41(39)49)27-42-37-9-4-5-10-38(37)46(61)53-52-42/h4-12,25-26,28-29,33H,3,13-24,27,30-31H2,1-2H3,(H,50,60)(H,53,61)
InChIKeyWBNAPLLQTZQYGU-UHFFFAOYSA-N
XLogP4.09
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.02
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

8-[[4-fluoro-3-[4-(quinoline-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 124221341
N-((R)-3-(4-Fluorophenyl)-1-((S)-4-((S)-1-(methylamino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-3-oxo-2-propylpiperazin-1-yl)-1-oxopropan-2-yl)nicotinamide
CID 25129105
N-((R)-3-(4-Fluorophenyl)-1-((S)-4-((S)-1-(methylamino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-3-oxo-2-propylpiperazin-1-yl)-1-oxopropan-2-yl)picolinamide
CID 25132867
N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 76309741
N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 76320669
4-[[3,4-difluoro-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145950109
4-[[4-fluoro-3-[(3E,5E)-4-oxo-3,5-bis(pyridin-4-ylmethylidene)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 156016263
4-[[4-fluoro-3-[(3E,5E)-4-oxo-3,5-bis(pyridin-2-ylmethylidene)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 156020427
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(4-fluoro-3-methylbenzyl)piperidin-4-yl)picolinamide
CID 56654781
N-(1-(4-fluorobenzyl)piperidin-4-yl)-5-(4-(4-(methylsulfonyl)benzoyl)piperidine-1-carbonyl)picolinamide
CID 58073533
8-[[4-fluoro-3-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 124221344
8-[[4-fluoro-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 124221347

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide (CID 177118654) is 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)NC)c2)c1.
What is the InChIKey of 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide?
The InChIKey is WBNAPLLQTZQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O5/c1-3-32-7-6-8-35(25-32)36-28-40(45(60)50-2)44(51-29-36)48(63)57-15-13-33(14-16-57)30-54-17-19-55(20-18-54)31-43(59)56-21-23-58(24-22-56)47(62)39-26-34(11-12-41(39)49)27-42-37-9-4-5-10-38(37)46(61)53-52-42/h4-12,25-26,28-29,33H,3,13-24,27,30-31H2,1-2H3,(H,50,60)(H,53,61).
What are the key properties of 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide?
5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide has a molecular weight of 856.02 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 177118654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).