ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H22FN5O4 — CID 174215355

IUPACethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C[C@](F)(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC
InChIInChI=1S/C22H22FN5O4/c1-5-32-21(30)18-19(31-4)20(29)28(3)17(26-18)10-22(23,16-12-25-27-13(16)2)15-9-7-6-8-14(15)11-24/h6-9,12H,5,10H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKRNXVDZIJBCEQU-QFIPXVFZSA-N
MW439.45 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 174215355) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID174215355
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Nameethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C[C@](F)(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC
InChIInChI=1S/C22H22FN5O4/c1-5-32-21(30)18-19(31-4)20(29)28(3)17(26-18)10-22(23,16-12-25-27-13(16)2)15-9-7-6-8-14(15)11-24/h6-9,12H,5,10H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKRNXVDZIJBCEQU-QFIPXVFZSA-N
XLogP2.32
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 174215355) is ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C[C@](F)(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is KRNXVDZIJBCEQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-5-32-21(30)18-19(31-4)20(29)28(3)17(26-18)10-22(23,16-12-25-27-13(16)2)15-9-7-6-8-14(15)11-24/h6-9,12H,5,10H2,1-4H3,(H,25,27)/t22-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 174215355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).