ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate

C33H39FN6O3 — CID 90702272

IUPACethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(n2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(N(C)Cc4ccccc4)n3)n2C)CC1
InChIInChI=1S/C33H39FN6O3/c1-6-43-31(42)33(2,3)39-20-17-26(18-21-39)40-30(41)28(24-12-14-25(34)15-13-24)29(38(40)5)27-16-19-35-32(36-27)37(4)22-23-10-8-7-9-11-23/h7-16,19,26H,6,17-18,20-22H2,1-5H3
InChIKeyJCWMXZKTUGFZKT-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.06
Rot. Bonds9

About ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate

ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate (PubChem CID 90702272) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate
PubChem CID90702272
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Nameethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(n2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(N(C)Cc4ccccc4)n3)n2C)CC1
InChIInChI=1S/C33H39FN6O3/c1-6-43-31(42)33(2,3)39-20-17-26(18-21-39)40-30(41)28(24-12-14-25(34)15-13-24)29(38(40)5)27-16-19-35-32(36-27)37(4)22-23-10-8-7-9-11-23/h7-16,19,26H,6,17-18,20-22H2,1-5H3
InChIKeyJCWMXZKTUGFZKT-UHFFFAOYSA-N
XLogP5.06
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate (CID 90702272) is ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCC(n2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(N(C)Cc4ccccc4)n3)n2C)CC1.
What is the InChIKey of ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate?
The InChIKey is JCWMXZKTUGFZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-6-43-31(42)33(2,3)39-20-17-26(18-21-39)40-30(41)28(24-12-14-25(34)15-13-24)29(38(40)5)27-16-19-35-32(36-27)37(4)22-23-10-8-7-9-11-23/h7-16,19,26H,6,17-18,20-22H2,1-5H3.
What are the key properties of ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate?
ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 586.71 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 90702272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).