(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

C23H22F3N5O — CID 24994723

IUPAC(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CCN2)c1
InChIInChI=1S/C23H22F3N5O/c1-14-4-2-5-15(12-14)18-13-31(11-10-28-18)19-8-7-17(23(24,25)26)20(30-19)21(32)16-6-3-9-29-22(16)27/h2-9,12,18,28H,10-11,13H2,1H3,(H2,27,29)
InChIKeyPBDWKISAHOBCJL-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.77
Rot. Bonds4

About (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 24994723) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID24994723
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CCN2)c1
InChIInChI=1S/C23H22F3N5O/c1-14-4-2-5-15(12-14)18-13-31(11-10-28-18)19-8-7-17(23(24,25)26)20(30-19)21(32)16-6-3-9-29-22(16)27/h2-9,12,18,28H,10-11,13H2,1H3,(H2,27,29)
InChIKeyPBDWKISAHOBCJL-UHFFFAOYSA-N
XLogP3.77
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 24994723) is (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is Cc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CCN2)c1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PBDWKISAHOBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-14-4-2-5-15(12-14)18-13-31(11-10-28-18)19-8-7-17(23(24,25)26)20(30-19)21(32)16-6-3-9-29-22(16)27/h2-9,12,18,28H,10-11,13H2,1H3,(H2,27,29).
What are the key properties of (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 441.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[3-(3-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 24994723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).