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

C25H27ClF2N6O4 — CID 164812688

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C3(O)COC3)n2)n[nH]1
InChIInChI=1S/C25H27ClF2N6O4/c1-14-9-18(33-32-14)30-23-29-17(20(28)21(31-23)25(37)12-38-13-25)10-24(22(35)36)5-7-34(8-6-24)11-15-3-2-4-16(26)19(15)27/h2-4,9,37H,5-8,10-13H2,1H3,(H,35,36)(H2,29,30,31,32,33)
InChIKeyUDJRZRFYUDYEMF-UHFFFAOYSA-N
MW548.98 g/mol
LogP3.31
Rot. Bonds8

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812688) has the molecular formula C25H27ClF2N6O4 and a molecular weight of 548.98 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID164812688
Molecular FormulaC25H27ClF2N6O4
Molecular Weight548.98 g/mol
Exact Mass548.18
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C3(O)COC3)n2)n[nH]1
InChIInChI=1S/C25H27ClF2N6O4/c1-14-9-18(33-32-14)30-23-29-17(20(28)21(31-23)25(37)12-38-13-25)10-24(22(35)36)5-7-34(8-6-24)11-15-3-2-4-16(26)19(15)27/h2-4,9,37H,5-8,10-13H2,1H3,(H,35,36)(H2,29,30,31,32,33)
InChIKeyUDJRZRFYUDYEMF-UHFFFAOYSA-N
XLogP3.31
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.98
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-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-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid (CID 164812688) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-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-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-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-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-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(C3(O)COC3)n2)n[nH]1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is UDJRZRFYUDYEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O4/c1-14-9-18(33-32-14)30-23-29-17(20(28)21(31-23)25(37)12-38-13-25)10-24(22(35)36)5-7-34(8-6-24)11-15-3-2-4-16(26)19(15)27/h2-4,9,37H,5-8,10-13H2,1H3,(H,35,36)(H2,29,30,31,32,33).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 548.98 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-(3-hydroxyoxetan-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).