[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

C25H26F3N5O3 — CID 139424737

IUPAC[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnc(N)cc3C)C[C@@H]2CO)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N5O3/c1-15-9-23(29)31-12-21(15)32-7-8-33(18(13-32)14-34)24(35)20-10-22(36-2)19(11-30-20)16-3-5-17(6-4-16)25(26,27)28/h3-6,9-12,18,34H,7-8,13-14H2,1-2H3,(H2,29,31)/t18-/m1/s1
InChIKeyNOCHVVUNRNRXBD-GOSISDBHSA-N
MW501.51 g/mol
LogP3.38
Rot. Bonds5

About [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 139424737) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
PubChem CID139424737
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnc(N)cc3C)C[C@@H]2CO)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N5O3/c1-15-9-23(29)31-12-21(15)32-7-8-33(18(13-32)14-34)24(35)20-10-22(36-2)19(11-30-20)16-3-5-17(6-4-16)25(26,27)28/h3-6,9-12,18,34H,7-8,13-14H2,1-2H3,(H2,29,31)/t18-/m1/s1
InChIKeyNOCHVVUNRNRXBD-GOSISDBHSA-N
XLogP3.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone 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 [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (CID 139424737) is [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is COc1cc(C(=O)N2CCN(c3cnc(N)cc3C)C[C@@H]2CO)ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is NOCHVVUNRNRXBD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15-9-23(29)31-12-21(15)32-7-8-33(18(13-32)14-34)24(35)20-10-22(36-2)19(11-30-20)16-3-5-17(6-4-16)25(26,27)28/h3-6,9-12,18,34H,7-8,13-14H2,1-2H3,(H2,29,31)/t18-/m1/s1.
What are the key properties of [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
[(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 501.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(6-amino-4-methyl-3-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]-[4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 139424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).