[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H22F3N5O — CID 71711913

IUPAC[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C23H22F3N5O/c1-30-10-12-31(13-11-30)22(32)17-4-2-15(3-5-17)19-14-28-21(27)20(29-19)16-6-8-18(9-7-16)23(24,25)26/h2-9,14H,10-13H2,1H3,(H2,27,28)
InChIKeyRMTRGLNLRIPBEP-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.80
Rot. Bonds3

About [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71711913) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71711913
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C23H22F3N5O/c1-30-10-12-31(13-11-30)22(32)17-4-2-15(3-5-17)19-14-28-21(27)20(29-19)16-6-8-18(9-7-16)23(24,25)26/h2-9,14H,10-13H2,1H3,(H2,27,28)
InChIKeyRMTRGLNLRIPBEP-UHFFFAOYSA-N
XLogP3.80
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Netupitant
CID 6451149
Asp-5854
CID 24810000
BPKDi
CID 46901383
N-(5-amino-2-pyridinyl)-4-trifluoromethylbenzamide
CID 24752865
Imnopitant
CID 9808518
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
3-Amino-N-(2'-Amino-6'-Methyl[4,4'-Bipyridin]-3-Yl)-6-(2-Fluorophenyl)pyridine-2-Carboxamide
CID 68161871
[4-[6-Amino-5-[4-(trifluoromethyl)phenyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 53311133
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 71711913) is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RMTRGLNLRIPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-30-10-12-31(13-11-30)22(32)17-4-2-15(3-5-17)19-14-28-21(27)20(29-19)16-6-8-18(9-7-16)23(24,25)26/h2-9,14H,10-13H2,1H3,(H2,27,28).
What are the key properties of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 441.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71711913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).