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

C20H23F4N5O — CID 44814919

IUPAC(2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(F)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H23F4N5O/c1-19(2,21)10-12-11-29(9-8-26-12)15-6-5-14(20(22,23)24)16(28-15)17(30)13-4-3-7-27-18(13)25/h3-7,12,26H,8-11H2,1-2H3,(H2,25,27)
InChIKeyAKICZAWHBZVIAI-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.22
Rot. Bonds5

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

(2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44814919) has the molecular formula C20H23F4N5O and a molecular weight of 425.43 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44814919
Molecular FormulaC20H23F4N5O
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(F)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H23F4N5O/c1-19(2,21)10-12-11-29(9-8-26-12)15-6-5-14(20(22,23)24)16(28-15)17(30)13-4-3-7-27-18(13)25/h3-7,12,26H,8-11H2,1-2H3,(H2,25,27)
InChIKeyAKICZAWHBZVIAI-UHFFFAOYSA-N
XLogP3.22
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.22
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-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44814919) is (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)(F)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is AKICZAWHBZVIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O/c1-19(2,21)10-12-11-29(9-8-26-12)15-6-5-14(20(22,23)24)16(28-15)17(30)13-4-3-7-27-18(13)25/h3-7,12,26H,8-11H2,1-2H3,(H2,25,27).
What are the key properties of (2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 425.43 g/mol, XLogP of 3.22, 5 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-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44814919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).