N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide

C27H28F4N6O3 — CID 21111347

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OCc4cccc(F)c4C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H28F4N6O3/c1-17(38)37-12-10-36(11-13-37)9-8-33-25(39)19-5-2-4-18(14-19)22-15-34-24(32)26(35-22)40-16-20-6-3-7-21(28)23(20)27(29,30)31/h2-7,14-15H,8-13,16H2,1H3,(H2,32,34)(H,33,39)
InChIKeySARQPHGVCINWPN-UHFFFAOYSA-N
MW560.55 g/mol
LogP3.36
Rot. Bonds8

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide (PubChem CID 21111347) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide
PubChem CID21111347
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OCc4cccc(F)c4C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H28F4N6O3/c1-17(38)37-12-10-36(11-13-37)9-8-33-25(39)19-5-2-4-18(14-19)22-15-34-24(32)26(35-22)40-16-20-6-3-7-21(28)23(20)27(29,30)31/h2-7,14-15H,8-13,16H2,1H3,(H2,32,34)(H,33,39)
InChIKeySARQPHGVCINWPN-UHFFFAOYSA-N
XLogP3.36
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 21111126
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 91295817
2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
CID 58886531
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111121
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 86703912
4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 21111284
3-amino-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651209
3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 91147539
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695
[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886205
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide (CID 21111347) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide is CC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OCc4cccc(F)c4C(F)(F)F)n3)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide?
The InChIKey is SARQPHGVCINWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-17(38)37-12-10-36(11-13-37)9-8-33-25(39)19-5-2-4-18(14-19)22-15-34-24(32)26(35-22)40-16-20-6-3-7-21(28)23(20)27(29,30)31/h2-7,14-15H,8-13,16H2,1H3,(H2,32,34)(H,33,39).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide has a molecular weight of 560.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-amino-6-[[3-fluoro-2-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]benzamide is sourced from PubChem (CID 21111347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).