1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid

C26H29ClF2N6O2 — CID 164812705

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812705) has the molecular formula C26H29ClF2N6O2 and a molecular weight of 531.01 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812705
• Molecular Formula: C26H29ClF2N6O2
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.20
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C3CCC3)n2)n[nH]1
• InChI: InChI=1S/C26H29ClF2N6O2/c1-15-12-20(34-33-15)31-25-30-19(22(29)23(32-25)16-4-2-5-16)13-26(24(36)37)8-10-35(11-9-26)14-17-6-3-7-18(27)21(17)28/h3,6-7,12,16H,2,4-5,8-11,13-14H2,1H3,(H,36,37)(H2,30,31,32,33,34)
• InChIKey: KXELZIDHTLJZNE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid (CID 164812705) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C3CCC3)n2)n[nH]1.

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

The InChIKey is KXELZIDHTLJZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O2/c1-15-12-20(34-33-15)31-25-30-19(22(29)23(32-25)16-4-2-5-16)13-26(24(36)37)8-10-35(11-9-26)14-17-6-3-7-18(27)21(17)28/h3,6-7,12,16H,2,4-5,8-11,13-14H2,1H3,(H,36,37)(H2,30,31,32,33,34).

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 531.01 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[6-cyclobutyl-5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).