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

C20H24F3N5O2 — CID 44814726

IUPAC(2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H24F3N5O2/c1-19(2,30)10-12-11-28(9-8-25-12)15-6-5-14(20(21,22)23)16(27-15)17(29)13-4-3-7-26-18(13)24/h3-7,12,25,30H,8-11H2,1-2H3,(H2,24,26)
InChIKeyDVYVAFHOJAIYSY-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.25
Rot. Bonds5

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

(2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44814726) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44814726
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H24F3N5O2/c1-19(2,30)10-12-11-28(9-8-25-12)15-6-5-14(20(21,22)23)16(27-15)17(29)13-4-3-7-26-18(13)24/h3-7,12,25,30H,8-11H2,1-2H3,(H2,24,26)
InChIKeyDVYVAFHOJAIYSY-UHFFFAOYSA-N
XLogP2.25
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44814726) is (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is DVYVAFHOJAIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-19(2,30)10-12-11-28(9-8-25-12)15-6-5-14(20(21,22)23)16(27-15)17(29)13-4-3-7-26-18(13)24/h3-7,12,25,30H,8-11H2,1-2H3,(H2,24,26).
What are the key properties of (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 423.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44814726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).