2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide

C65H59FN12O2 — CID 123718005

IUPAC2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(CC(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccccc1F)c1ccccc1
InChIInChI=1S/C65H59FN12O2/c66-57-13-5-4-12-54(57)56(65(80)72-53-22-16-48(17-23-53)51-19-25-59-61(37-51)74-63(42-70-59)78-34-30-76(31-35-78)44-46-9-7-27-68-40-46)38-55(49-10-2-1-3-11-49)64(79)71-52-20-14-47(15-21-52)50-18-24-58-60(36-50)73-62(41-69-58)77-32-28-75(29-33-77)43-45-8-6-26-67-39-45/h1-27,36-37,39-42,55-56H,28-35,38,43-44H2,(H,71,79)(H,72,80)
InChIKeyNEKCXNTWUYPFHH-UHFFFAOYSA-N
MW1059.27 g/mol
LogP11.02
Rot. Bonds16

About 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide

2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide (PubChem CID 123718005) has the molecular formula C65H59FN12O2 and a molecular weight of 1059.27 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide
PubChem CID123718005
Molecular FormulaC65H59FN12O2
Molecular Weight1059.27 g/mol
Exact Mass1058.49
IUPAC Name2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(CC(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccccc1F)c1ccccc1
InChIInChI=1S/C65H59FN12O2/c66-57-13-5-4-12-54(57)56(65(80)72-53-22-16-48(17-23-53)51-19-25-59-61(37-51)74-63(42-70-59)78-34-30-76(31-35-78)44-46-9-7-27-68-40-46)38-55(49-10-2-1-3-11-49)64(79)71-52-20-14-47(15-21-52)50-18-24-58-60(36-50)73-62(41-69-58)77-32-28-75(29-33-77)43-45-8-6-26-67-39-45/h1-27,36-37,39-42,55-56H,28-35,38,43-44H2,(H,71,79)(H,72,80)
InChIKeyNEKCXNTWUYPFHH-UHFFFAOYSA-N
XLogP11.02
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.27
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018
[6-[[4-[3-(Diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166626343
[6-[[4-[3-(Dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166626758
[6-[[4-[3-(Diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 166627597
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166628391
[6-[[4-(2,3-Dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166628791
[6-[[4-[3-(Dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166628813
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166629425
[6-[[4-[3-(Diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166629866
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166632315
[6-[[4-(2,3-Dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166633796
N-[4-isopropyl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]quinoline-3-carboxamide
CID 53312063

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide?
The IUPAC name of 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide (CID 123718005) is 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide.
What is the SMILES notation for 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide?
The canonical SMILES for 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide is O=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(CC(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccccc1F)c1ccccc1.
What is the InChIKey of 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide?
The InChIKey is NEKCXNTWUYPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59FN12O2/c66-57-13-5-4-12-54(57)56(65(80)72-53-22-16-48(17-23-53)51-19-25-59-61(37-51)74-63(42-70-59)78-34-30-76(31-35-78)44-46-9-7-27-68-40-46)38-55(49-10-2-1-3-11-49)64(79)71-52-20-14-47(15-21-52)50-18-24-58-60(36-50)73-62(41-69-58)77-32-28-75(29-33-77)43-45-8-6-26-67-39-45/h1-27,36-37,39-42,55-56H,28-35,38,43-44H2,(H,71,79)(H,72,80).
What are the key properties of 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide?
2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide has a molecular weight of 1059.27 g/mol, XLogP of 11.02, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-phenyl-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]pentanediamide is sourced from PubChem (CID 123718005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).