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

C24H25ClF3N5O2 — CID 164812303

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

(2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812303) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• PubChem CID: 164812303
• Molecular Formula: C24H25ClF3N5O2
• Molecular Weight: 507.94 g/mol
• Exact Mass: 507.16
• IUPAC Name: (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4ccc(F)c(Cl)c4F)[C@H](C)C3)n2)n[nH]1
• InChI: InChI=1S/C24H25ClF3N5O2/c1-13-9-20(32-31-13)30-19-6-5-16(26)18(29-19)11-24(23(34)35)7-8-33(14(2)10-24)12-15-3-4-17(27)21(25)22(15)28/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t14-,24-/m1/s1
• InChIKey: RHIXHHWKASAAHP-JBEBIEQOSA-N
• XLogP: 5.23
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812303) is (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for (2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4ccc(F)c(Cl)c4F)[C@H](C)C3)n2)n[nH]1.

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

The InChIKey is RHIXHHWKASAAHP-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c1-13-9-20(32-31-13)30-19-6-5-16(26)18(29-19)11-24(23(34)35)7-8-33(14(2)10-24)12-15-3-4-17(27)21(25)22(15)28/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t14-,24-/m1/s1.

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

(2R,4R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 507.94 g/mol, XLogP of 5.23, 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-2,4-difluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).