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

C20H24F3N5O — CID 24995659

IUPAC(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H24F3N5O/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26)/t13-/m0/s1
InChIKeyXWKJUHBICAMYNW-ZDUSSCGKSA-N
MW407.44 g/mol
LogP3.13
Rot. Bonds5

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

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 24995659) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID24995659
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C20H24F3N5O/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26)/t13-/m0/s1
InChIKeyXWKJUHBICAMYNW-ZDUSSCGKSA-N
XLogP3.13
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.13
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-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 24995659) is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is XWKJUHBICAMYNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26)/t13-/m0/s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 407.44 g/mol, XLogP of 3.13, 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-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 24995659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).