2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine

C21H23F4N7O — CID 87864006

IUPAC2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine
SMILESCc1cc(Nc2cncc(CN3CCN(C(F)(F)F)CC3)n2)n[nH]1.O=Cc1ccccc1F
InChIInChI=1S/C14H18F3N7.C7H5FO/c1-10-6-12(22-21-10)20-13-8-18-7-11(19-13)9-23-2-4-24(5-3-23)14(15,16)17;8-7-4-2-1-3-6(7)5-9/h6-8H,2-5,9H2,1H3,(H2,19,20,21,22);1-5H
InChIKeyDNJLTUSLJUHUDX-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.53
Rot. Bonds5

About 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine

2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine (PubChem CID 87864006) has the molecular formula C21H23F4N7O and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine.

Molecular Properties

Compound Name2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine
PubChem CID87864006
Molecular FormulaC21H23F4N7O
Molecular Weight465.46 g/mol
Exact Mass465.19
IUPAC Name2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine
SMILESCc1cc(Nc2cncc(CN3CCN(C(F)(F)F)CC3)n2)n[nH]1.O=Cc1ccccc1F
InChIInChI=1S/C14H18F3N7.C7H5FO/c1-10-6-12(22-21-10)20-13-8-18-7-11(19-13)9-23-2-4-24(5-3-23)14(15,16)17;8-7-4-2-1-3-6(7)5-9/h6-8H,2-5,9H2,1H3,(H2,19,20,21,22);1-5H
InChIKeyDNJLTUSLJUHUDX-UHFFFAOYSA-N
XLogP3.53
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine?
The IUPAC name of 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine (CID 87864006) is 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine.
What is the SMILES notation for 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine?
The canonical SMILES for 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine is Cc1cc(Nc2cncc(CN3CCN(C(F)(F)F)CC3)n2)n[nH]1.O=Cc1ccccc1F.
What is the InChIKey of 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine?
The InChIKey is DNJLTUSLJUHUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N7.C7H5FO/c1-10-6-12(22-21-10)20-13-8-18-7-11(19-13)9-23-2-4-24(5-3-23)14(15,16)17;8-7-4-2-1-3-6(7)5-9/h6-8H,2-5,9H2,1H3,(H2,19,20,21,22);1-5H.
What are the key properties of 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine?
2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine has a molecular weight of 465.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine is sourced from PubChem (CID 87864006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).