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

C23H22F3N5O — CID 71712122

IUPAC[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)18-8-6-16(7-9-18)20-21(27)29-14-19(30-20)15-2-4-17(5-3-15)22(32)31-12-1-10-28-11-13-31/h2-9,14,28H,1,10-13H2,(H2,27,29)
InChIKeyQKMGZWDGSBJZNW-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.85
Rot. Bonds3

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

[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 71712122) 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]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID71712122
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)18-8-6-16(7-9-18)20-21(27)29-14-19(30-20)15-2-4-17(5-3-15)22(32)31-12-1-10-28-11-13-31/h2-9,14,28H,1,10-13H2,(H2,27,29)
InChIKeyQKMGZWDGSBJZNW-UHFFFAOYSA-N
XLogP3.85
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
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]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 71712122) is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is QKMGZWDGSBJZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)18-8-6-16(7-9-18)20-21(27)29-14-19(30-20)15-2-4-17(5-3-15)22(32)31-12-1-10-28-11-13-31/h2-9,14,28H,1,10-13H2,(H2,27,29).
What are the key properties of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 441.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 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]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 71712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).