(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid

C24H28ClFN6O2 — CID 164812643

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)n1
InChIInChI=1S/C24H28ClFN6O2/c1-14-9-19(28-20-10-15(2)30-31-20)29-21(27-14)12-24(23(33)34)7-8-32(16(3)11-24)13-17-5-4-6-18(25)22(17)26/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,33,34)(H2,27,28,29,30,31)/t16-,24-/m1/s1
InChIKeyNGCLKFPPWBEADA-VOIUYBSRSA-N
MW486.98 g/mol
LogP4.65
Rot. Bonds7

About (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812643) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID164812643
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)n1
InChIInChI=1S/C24H28ClFN6O2/c1-14-9-19(28-20-10-15(2)30-31-20)29-21(27-14)12-24(23(33)34)7-8-32(16(3)11-24)13-17-5-4-6-18(25)22(17)26/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,33,34)(H2,27,28,29,30,31)/t16-,24-/m1/s1
InChIKeyNGCLKFPPWBEADA-VOIUYBSRSA-N
XLogP4.65
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]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 (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid (CID 164812643) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cc(C)[nH]n2)nc(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)n1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NGCLKFPPWBEADA-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-14-9-19(28-20-10-15(2)30-31-20)29-21(27-14)12-24(23(33)34)7-8-32(16(3)11-24)13-17-5-4-6-18(25)22(17)26/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,33,34)(H2,27,28,29,30,31)/t16-,24-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 486.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).