4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid

C25H26ClF2N5O3 — CID 164812314

IUPAC4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F
InChIInChI=1S/C25H26ClF2N5O3/c1-14-10-21(32-31-14)30-20-11-17(15(2)34)23(28)19(29-20)12-25(24(35)36)6-8-33(9-7-25)13-16-4-3-5-18(26)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,35,36)(H2,29,30,31,32)
InChIKeyGAOVKDOWRXEXQC-UHFFFAOYSA-N
MW517.96 g/mol
LogP4.90
Rot. Bonds8

About 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid

4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 164812314) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID164812314
Molecular FormulaC25H26ClF2N5O3
Molecular Weight517.96 g/mol
Exact Mass517.17
IUPAC Name4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F
InChIInChI=1S/C25H26ClF2N5O3/c1-14-10-21(32-31-14)30-20-11-17(15(2)34)23(28)19(29-20)12-25(24(35)36)6-8-33(9-7-25)13-16-4-3-5-18(26)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,35,36)(H2,29,30,31,32)
InChIKeyGAOVKDOWRXEXQC-UHFFFAOYSA-N
XLogP4.90
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic 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 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 164812314) is 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is CC(=O)c1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F.
What is the InChIKey of 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GAOVKDOWRXEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-14-10-21(32-31-14)30-20-11-17(15(2)34)23(28)19(29-20)12-25(24(35)36)6-8-33(9-7-25)13-16-4-3-5-18(26)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,35,36)(H2,29,30,31,32).
What are the key properties of 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 517.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-acetyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).