(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

C22H19BrF3N5O — CID 24995662

IUPAC(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19BrF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29)
InChIKeyFOYVBSSABWRYPY-UHFFFAOYSA-N
MW506.33 g/mol
LogP4.22
Rot. Bonds4

About (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 24995662) has the molecular formula C22H19BrF3N5O and a molecular weight of 506.33 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID24995662
Molecular FormulaC22H19BrF3N5O
Molecular Weight506.33 g/mol
Exact Mass505.07
IUPAC Name(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19BrF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29)
InChIKeyFOYVBSSABWRYPY-UHFFFAOYSA-N
XLogP4.22
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 24995662) is (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is Nc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is FOYVBSSABWRYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O/c23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13/h1-7,10-11,17,28H,8-9,12H2,(H2,27,29).
What are the key properties of (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 506.33 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 24995662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).