[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

C25H28ClFN6O3 — CID 11249311

IUPAC[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C25H28ClFN6O3/c1-14(2)22(28)25(35)36-12-20(34)33-9-6-15(7-10-33)23-21(19-5-8-29-13-30-19)24(32-31-23)17-4-3-16(26)11-18(17)27/h3-5,8,11,13-15,22H,6-7,9-10,12,28H2,1-2H3,(H,31,32)
InChIKeyFAAAEHWJASVRPH-UHFFFAOYSA-N
MW514.99 g/mol
LogP3.56
Rot. Bonds7

About [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (PubChem CID 11249311) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
PubChem CID11249311
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIInChI=1S/C25H28ClFN6O3/c1-14(2)22(28)25(35)36-12-20(34)33-9-6-15(7-10-33)23-21(19-5-8-29-13-30-19)24(32-31-23)17-4-3-16(26)11-18(17)27/h3-5,8,11,13-15,22H,6-7,9-10,12,28H2,1-2H3,(H,31,32)
InChIKeyFAAAEHWJASVRPH-UHFFFAOYSA-N
XLogP3.56
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 22037368
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3952630
(R)-3-(4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)butanoic acid
CID 44591702
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-1-ol
CID 46884695
4-(3-(4-chlorophenyl)-5-(1-(tetrahydrofuran-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884696
4-(3-(4-chlorophenyl)-5-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884697
4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
p38 MAPK-IN-2
CID 10364560

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (CID 11249311) is [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1.
What is the InChIKey of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
The InChIKey is FAAAEHWJASVRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-14(2)22(28)25(35)36-12-20(34)33-9-6-15(7-10-33)23-21(19-5-8-29-13-30-19)24(32-31-23)17-4-3-16(26)11-18(17)27/h3-5,8,11,13-15,22H,6-7,9-10,12,28H2,1-2H3,(H,31,32).
What are the key properties of [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate has a molecular weight of 514.99 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 11249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).