(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

C20H22BrF3N4O — CID 67740181

IUPAC(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cncc(Br)c3)n2)CCN1
InChIInChI=1S/C20H22BrF3N4O/c1-12(2)7-15-11-28(6-5-26-15)17-4-3-16(20(22,23)24)18(27-17)19(29)13-8-14(21)10-25-9-13/h3-4,8-10,12,15,26H,5-7,11H2,1-2H3/t15-/m0/s1
InChIKeyJXDQYOODZMXLQU-HNNXBMFYSA-N
MW471.32 g/mol
LogP4.31
Rot. Bonds5

About (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 67740181) has the molecular formula C20H22BrF3N4O and a molecular weight of 471.32 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID67740181
Molecular FormulaC20H22BrF3N4O
Molecular Weight471.32 g/mol
Exact Mass470.09
IUPAC Name(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cncc(Br)c3)n2)CCN1
InChIInChI=1S/C20H22BrF3N4O/c1-12(2)7-15-11-28(6-5-26-15)17-4-3-16(20(22,23)24)18(27-17)19(29)13-8-14(21)10-25-9-13/h3-4,8-10,12,15,26H,5-7,11H2,1-2H3/t15-/m0/s1
InChIKeyJXDQYOODZMXLQU-HNNXBMFYSA-N
XLogP4.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 67740181) is (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cncc(Br)c3)n2)CCN1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is JXDQYOODZMXLQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O/c1-12(2)7-15-11-28(6-5-26-15)17-4-3-16(20(22,23)24)18(27-17)19(29)13-8-14(21)10-25-9-13/h3-4,8-10,12,15,26H,5-7,11H2,1-2H3/t15-/m0/s1.
What are the key properties of (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 471.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 67740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).