[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone

C22H21F3N6O — CID 71712121

IUPAC[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)18-7-6-16(12-28-18)19-20(26)29-13-17(30-19)14-2-4-15(5-3-14)21(32)31-10-1-8-27-9-11-31/h2-7,12-13,27H,1,8-11H2,(H2,26,29)
InChIKeyHMDDHIGAWLFZAP-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.24
Rot. Bonds3

About [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone

[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 71712121) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID71712121
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)18-7-6-16(12-28-18)19-20(26)29-13-17(30-19)14-2-4-15(5-3-14)21(32)31-10-1-8-27-9-11-31/h2-7,12-13,27H,1,8-11H2,(H2,26,29)
InChIKeyHMDDHIGAWLFZAP-UHFFFAOYSA-N
XLogP3.24
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 71712121) is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is HMDDHIGAWLFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)18-7-6-16(12-28-18)19-20(26)29-13-17(30-19)14-2-4-15(5-3-14)21(32)31-10-1-8-27-9-11-31/h2-7,12-13,27H,1,8-11H2,(H2,26,29).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 442.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 71712121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).