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

C₃₀H₃₂ClFN₆O₂ — CID 164812718

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812718) has the molecular formula C₃₀H₃₂ClFN₆O₂ and a molecular weight of 563.08 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812718
• Molecular Formula: C₃₀H₃₂ClFN₆O₂
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.23
• IUPAC Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2cc(-c3ncccc3C)cc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
• InChI: InChI=1S/C30H32ClFN6O2/c1-18-6-5-10-33-28(18)22-13-23(34-25(14-22)35-26-12-19(2)36-37-26)16-30(29(39)40)9-11-38(20(3)15-30)17-21-7-4-8-24(31)27(21)32/h4-8,10,12-14,20H,9,11,15-17H2,1-3H3,(H,39,40)(H2,34,35,36,37)/t20-,30-/m1/s1
• InChIKey: MZWRGLUPTPFMEO-PRAQEBQASA-N
• XLogP: 6.32
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812718) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cc(-c3ncccc3C)cc(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]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is MZWRGLUPTPFMEO-PRAQEBQASA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-18-6-5-10-33-28(18)22-13-23(34-25(14-22)35-26-12-19(2)36-37-26)16-30(29(39)40)9-11-38(20(3)15-30)17-21-7-4-8-24(31)27(21)32/h4-8,10,12-14,20H,9,11,15-17H2,1-3H3,(H,39,40)(H2,34,35,36,37)/t20-,30-/m1/s1.

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 563.08 g/mol, XLogP of 6.32, 8 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-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164812718 — identifiers, structure, computed properties (public domain)

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