(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C20H22F3N3O2 — CID 58255247

IUPAC(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(NC2CC2)nc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H22F3N3O2/c1-13(18-6-5-17(11-24-18)28-12-20(21,22)23)8-16(27)9-14-2-7-19(25-10-14)26-15-3-4-15/h2,5-7,10-11,13,15H,3-4,8-9,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyPNRSZGBRTNHCLH-ZDUSSCGKSA-N
MW393.41 g/mol
LogP4.30
Rot. Bonds9

About (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255247) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255247
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(NC2CC2)nc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H22F3N3O2/c1-13(18-6-5-17(11-24-18)28-12-20(21,22)23)8-16(27)9-14-2-7-19(25-10-14)26-15-3-4-15/h2,5-7,10-11,13,15H,3-4,8-9,12H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyPNRSZGBRTNHCLH-ZDUSSCGKSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255247) is (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(NC2CC2)nc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is PNRSZGBRTNHCLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(18-6-5-17(11-24-18)28-12-20(21,22)23)8-16(27)9-14-2-7-19(25-10-14)26-15-3-4-15/h2,5-7,10-11,13,15H,3-4,8-9,12H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 393.41 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).