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

C24H25ClF3N5O2 — CID 164812720

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

1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812720) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812720
• Molecular Formula: C24H25ClF3N5O2
• Molecular Weight: 507.94 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(Cc4c(F)ccc(Cl)c4F)CC3)n2)n[nH]1
• InChI: InChI=1S/C24H25ClF3N5O2/c1-13-9-19(30-20-10-14(2)31-32-20)29-18(21(13)27)11-24(23(34)35)5-7-33(8-6-24)12-15-17(26)4-3-16(25)22(15)28/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)
• InChIKey: VIUAVSFAVVPUHD-UHFFFAOYSA-N
• XLogP: 5.15
• 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	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812720) is 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(Cc4c(F)ccc(Cl)c4F)CC3)n2)n[nH]1.

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

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

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

1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 507.94 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).