2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

C25H30F2N6O3 — CID 162729806

IUPAC2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)F)n3)nnn2C)c1
InChIInChI=1S/C25H30F2N6O3/c1-3-5-16-7-10-21(34)33(13-16)15-20-23(29-30-31(20)2)18-8-9-19(24(28-18)25(26)27)32-11-4-6-17(14-32)12-22(35)36/h7-10,13,17,25H,3-6,11-12,14-15H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeySLSQVLAXNJZHCE-QGZVFWFLSA-N
MW500.55 g/mol
LogP3.67
Rot. Bonds9

About 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729806) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729806
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)F)n3)nnn2C)c1
InChIInChI=1S/C25H30F2N6O3/c1-3-5-16-7-10-21(34)33(13-16)15-20-23(29-30-31(20)2)18-8-9-19(24(28-18)25(26)27)32-11-4-6-17(14-32)12-22(35)36/h7-10,13,17,25H,3-6,11-12,14-15H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeySLSQVLAXNJZHCE-QGZVFWFLSA-N
XLogP3.67
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid 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 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729806) is 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is CCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)F)n3)nnn2C)c1.
What is the InChIKey of 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is SLSQVLAXNJZHCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-3-5-16-7-10-21(34)33(13-16)15-20-23(29-30-31(20)2)18-8-9-19(24(28-18)25(26)27)32-11-4-6-17(14-32)12-22(35)36/h7-10,13,17,25H,3-6,11-12,14-15H2,1-2H3,(H,35,36)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).