4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C22H20FN3O3 — CID 124970419

IUPAC4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-16-8-10-17(11-9-16)29-14-19-18(21(27)28)13-24-22(25-19)26-12-4-7-20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,20H,4,7,12,14H2,(H,27,28)/t20-/m0/s1
InChIKeyJPZQEQRZXLCRGH-FQEVSTJZSA-N
MW393.42 g/mol
LogP4.23
Rot. Bonds6

About 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid

4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 124970419) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID124970419
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c23-16-8-10-17(11-9-16)29-14-19-18(21(27)28)13-24-22(25-19)26-12-4-7-20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,20H,4,7,12,14H2,(H,27,28)/t20-/m0/s1
InChIKeyJPZQEQRZXLCRGH-FQEVSTJZSA-N
XLogP4.23
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 124972114
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 110165893
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 132779513
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901
2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 124979346

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 124970419) is 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is JPZQEQRZXLCRGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-16-8-10-17(11-9-16)29-14-19-18(21(27)28)13-24-22(25-19)26-12-4-7-20(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,20H,4,7,12,14H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 124970419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).