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

C23H22F3N5O2 — CID 24994418

IUPAC(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CCN2)c1
InChIInChI=1S/C23H22F3N5O2/c1-33-15-5-2-4-14(12-15)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)
InChIKeyPNMVIAZQSHDHFX-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.47
Rot. Bonds5

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

(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 24994418) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID24994418
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CCN2)c1
InChIInChI=1S/C23H22F3N5O2/c1-33-15-5-2-4-14(12-15)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)
InChIKeyPNMVIAZQSHDHFX-UHFFFAOYSA-N
XLogP3.47
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 24994418) is (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is COc1cccc(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-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PNMVIAZQSHDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-33-15-5-2-4-14(12-15)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-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 457.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 24994418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).