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

C27H32ClF2N5O2 — CID 164812568

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812568) has the molecular formula C27H32ClF2N5O2 and a molecular weight of 532.04 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812568
• Molecular Formula: C27H32ClF2N5O2
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.22
• IUPAC Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCc1cc(Nc2cc(C)[nH]n2)nc(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](CC)C2)c1F
• InChI: InChI=1S/C27H32ClF2N5O2/c1-4-17-12-22(32-23-11-16(3)33-34-23)31-21(25(17)30)14-27(26(36)37)9-10-35(19(5-2)13-27)15-18-7-6-8-20(28)24(18)29/h6-8,11-12,19H,4-5,9-10,13-15H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t19-,27-/m1/s1
• InChIKey: QKUCMKFUZRWZMY-XHCCPWGMSA-N
• XLogP: 6.04
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812568) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CCc1cc(Nc2cc(C)[nH]n2)nc(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](CC)C2)c1F.

What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is QKUCMKFUZRWZMY-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H32ClF2N5O2/c1-4-17-12-22(32-23-11-16(3)33-34-23)31-21(25(17)30)14-27(26(36)37)9-10-35(19(5-2)13-27)15-18-7-6-8-20(28)24(18)29/h6-8,11-12,19H,4-5,9-10,13-15H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t19-,27-/m1/s1.

What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 532.04 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).