(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C23H23F3N6O2 — CID 155521669

IUPAC(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(c2ccnc(Nc3ncccn3)c2)C1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)34-19-6-4-16(5-7-19)14-30-21(33)17-3-1-12-32(15-17)18-8-11-27-20(13-18)31-22-28-9-2-10-29-22/h2,4-11,13,17H,1,3,12,14-15H2,(H,30,33)(H,27,28,29,31)/t17-/m0/s1
InChIKeyZOQMYURJGAZVPZ-KRWDZBQOSA-N
MW472.47 g/mol
LogP4.05
Rot. Bonds7

About (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155521669) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155521669
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(c2ccnc(Nc3ncccn3)c2)C1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)34-19-6-4-16(5-7-19)14-30-21(33)17-3-1-12-32(15-17)18-8-11-27-20(13-18)31-22-28-9-2-10-29-22/h2,4-11,13,17H,1,3,12,14-15H2,(H,30,33)(H,27,28,29,31)/t17-/m0/s1
InChIKeyZOQMYURJGAZVPZ-KRWDZBQOSA-N
XLogP4.05
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide 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 (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 155521669) is (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(c2ccnc(Nc3ncccn3)c2)C1.
What is the InChIKey of (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is ZOQMYURJGAZVPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c24-23(25,26)34-19-6-4-16(5-7-19)14-30-21(33)17-3-1-12-32(15-17)18-8-11-27-20(13-18)31-22-28-9-2-10-29-22/h2,4-11,13,17H,1,3,12,14-15H2,(H,30,33)(H,27,28,29,31)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(pyrimidin-2-ylamino)-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155521669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).