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

C24H24F3N5O — CID 71712191

IUPAC[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C24H24F3N5O/c1-31-11-2-12-32(14-13-31)23(33)18-5-3-16(4-6-18)20-15-29-22(28)21(30-20)17-7-9-19(10-8-17)24(25,26)27/h3-10,15H,2,11-14H2,1H3,(H2,28,29)
InChIKeyJKGSEXNAJXBRDM-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.19
Rot. Bonds3

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

[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 71712191) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID71712191
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C24H24F3N5O/c1-31-11-2-12-32(14-13-31)23(33)18-5-3-16(4-6-18)20-15-29-22(28)21(30-20)17-7-9-19(10-8-17)24(25,26)27/h3-10,15H,2,11-14H2,1H3,(H2,28,29)
InChIKeyJKGSEXNAJXBRDM-UHFFFAOYSA-N
XLogP4.19
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 71712191) is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(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-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JKGSEXNAJXBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-31-11-2-12-32(14-13-31)23(33)18-5-3-16(4-6-18)20-15-29-22(28)21(30-20)17-7-9-19(10-8-17)24(25,26)27/h3-10,15H,2,11-14H2,1H3,(H2,28,29).
What are the key properties of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 455.48 g/mol, XLogP of 4.19, 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-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 71712191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).