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

C25H25ClF5N5O2 — CID 164812475

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812475) has the molecular formula C25H25ClF5N5O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• PubChem CID: 164812475
• Molecular Formula: C25H25ClF5N5O2
• Molecular Weight: 557.95 g/mol
• Exact Mass: 557.16
• IUPAC Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
• InChI: InChI=1S/C25H25ClF5N5O2/c1-13-8-20(35-34-13)33-19-9-16(25(29,30)31)22(28)18(32-19)11-24(23(37)38)6-7-36(14(2)10-24)12-15-4-3-5-17(26)21(15)27/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,37,38)(H2,32,33,34,35)/t14-,24-/m1/s1
• InChIKey: HMUFLFUVEYEYLT-JBEBIEQOSA-N
• XLogP: 6.11
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	6.11
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]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812475) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.

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

The InChIKey is HMUFLFUVEYEYLT-JBEBIEQOSA-N. The full InChI is InChI=1S/C25H25ClF5N5O2/c1-13-8-20(35-34-13)33-19-9-16(25(29,30)31)22(28)18(32-19)11-24(23(37)38)6-7-36(14(2)10-24)12-15-4-3-5-17(26)21(15)27/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,37,38)(H2,32,33,34,35)/t14-,24-/m1/s1.

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 557.95 g/mol, XLogP of 6.11, 7 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]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).