4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid

C21H18F2N6O3 — CID 69258834

IUPAC4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N
InChIInChI=1S/C21H18F2N6O3/c1-28-19(32)21(27-20(28)24,14-7-17(18(30)31)29(10-14)5-4-22)13-2-3-16(23)15(6-13)12-8-25-11-26-9-12/h2-3,6-11H,4-5H2,1H3,(H2,24,27)(H,30,31)
InChIKeyIVKPNTCDAJNISI-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.78
Rot. Bonds6

About 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid

4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid (PubChem CID 69258834) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
PubChem CID69258834
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N
InChIInChI=1S/C21H18F2N6O3/c1-28-19(32)21(27-20(28)24,14-7-17(18(30)31)29(10-14)5-4-22)13-2-3-16(23)15(6-13)12-8-25-11-26-9-12/h2-3,6-11H,4-5H2,1H3,(H2,24,27)(H,30,31)
InChIKeyIVKPNTCDAJNISI-UHFFFAOYSA-N
XLogP1.78
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11319072
Ethyl 13-amino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134148180
US10273222, Example 5
CID 86269077
US10273222, Example 92
CID 86269285
US10273222, Example 93
CID 86269286
US10273222, Example 117
CID 90406689
US10273222, Example 9
CID 90407060
US10273222, Example 11
CID 90407067
US10273222, Example 66
CID 90407098
US10273222, Example 69
CID 90407151

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid (CID 69258834) is 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid is CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N.
What is the InChIKey of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The InChIKey is IVKPNTCDAJNISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-28-19(32)21(27-20(28)24,14-7-17(18(30)31)29(10-14)5-4-22)13-2-3-16(23)15(6-13)12-8-25-11-26-9-12/h2-3,6-11H,4-5H2,1H3,(H2,24,27)(H,30,31).
What are the key properties of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid has a molecular weight of 440.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 69258834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).