N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C55H60FN11O4 — CID 176579072

IUPACN-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)NCCNC(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)c(Nc3ccn(Cc4cccc(C)c4)n3)c2)c1
InChIInChI=1S/C55H60FN11O4/c1-3-38-9-7-11-42(29-38)43-32-49(60-50-18-23-67(63-50)35-41-10-6-8-37(2)28-41)52(59-33-43)55(71)66-21-16-39(17-22-66)34-64-24-26-65(27-25-64)36-51(68)57-19-20-58-53(69)46-30-40(14-15-47(46)56)31-48-44-12-4-5-13-45(44)54(70)62-61-48/h4-15,18,23,28-30,32-33,39H,3,16-17,19-22,24-27,31,34-36H2,1-2H3,(H,57,68)(H,58,69)(H,60,63)(H,62,70)
InChIKeyGSYCNRVXWGODOY-UHFFFAOYSA-N
MW958.16 g/mol
LogP6.59
Rot. Bonds17

About N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 176579072) has the molecular formula C55H60FN11O4 and a molecular weight of 958.16 g/mol. Its IUPAC name is N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID176579072
Molecular FormulaC55H60FN11O4
Molecular Weight958.16 g/mol
Exact Mass957.48
IUPAC NameN-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)NCCNC(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)c(Nc3ccn(Cc4cccc(C)c4)n3)c2)c1
InChIInChI=1S/C55H60FN11O4/c1-3-38-9-7-11-42(29-38)43-32-49(60-50-18-23-67(63-50)35-41-10-6-8-37(2)28-41)52(59-33-43)55(71)66-21-16-39(17-22-66)34-64-24-26-65(27-25-64)36-51(68)57-19-20-58-53(69)46-30-40(14-15-47(46)56)31-48-44-12-4-5-13-45(44)54(70)62-61-48/h4-15,18,23,28-30,32-33,39H,3,16-17,19-22,24-27,31,34-36H2,1-2H3,(H,57,68)(H,58,69)(H,60,63)(H,62,70)
InChIKeyGSYCNRVXWGODOY-UHFFFAOYSA-N
XLogP6.59
TPSA173.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.16
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide with MolForge

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Related Compounds

US9586948, Example 49
CID 117873045
3-amino-N-[5-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 53482337
(R)-3-amino-N-(5-(3-(aminomethyl)piperidin-1-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2-fluorophenyl)picolinamide
CID 53482486
8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155558717
5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162663125
N-[(4S,5S)-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155550947
2-amino-6-fluoro-N-[4-[2-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199733
2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199738
2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199853
US10344025, Example 605
CID 118627327
US10344025, Example 606
CID 118640457
US10344025, Example 609
CID 118640469

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 176579072) is N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)NCCNC(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)c(Nc3ccn(Cc4cccc(C)c4)n3)c2)c1.
What is the InChIKey of N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is GSYCNRVXWGODOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60FN11O4/c1-3-38-9-7-11-42(29-38)43-32-49(60-50-18-23-67(63-50)35-41-10-6-8-37(2)28-41)52(59-33-43)55(71)66-21-16-39(17-22-66)34-64-24-26-65(27-25-64)36-51(68)57-19-20-58-53(69)46-30-40(14-15-47(46)56)31-48-44-12-4-5-13-45(44)54(70)62-61-48/h4-15,18,23,28-30,32-33,39H,3,16-17,19-22,24-27,31,34-36H2,1-2H3,(H,57,68)(H,58,69)(H,60,63)(H,62,70).
What are the key properties of N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 958.16 g/mol, XLogP of 6.59, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 176579072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).