4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid

C22H18F3N5O3 — CID 68705282

IUPAC4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)[C@@](c2ccc(F)c(-c3cccnc3F)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N
InChIInChI=1S/C22H18F3N5O3/c1-29-20(33)22(28-21(29)26,13-10-17(19(31)32)30(11-13)8-6-23)12-4-5-16(24)15(9-12)14-3-2-7-27-18(14)25/h2-5,7,9-11H,6,8H2,1H3,(H2,26,28)(H,31,32)/t22-/m1/s1
InChIKeyINENEOYPLMBBFM-JOCHJYFZSA-N
MW457.41 g/mol
LogP2.53
Rot. Bonds6

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

4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid (PubChem CID 68705282) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
PubChem CID68705282
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)[C@@](c2ccc(F)c(-c3cccnc3F)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N
InChIInChI=1S/C22H18F3N5O3/c1-29-20(33)22(28-21(29)26,13-10-17(19(31)32)30(11-13)8-6-23)12-4-5-16(24)15(9-12)14-3-2-7-27-18(14)25/h2-5,7,9-11H,6,8H2,1H3,(H2,26,28)(H,31,32)/t22-/m1/s1
InChIKeyINENEOYPLMBBFM-JOCHJYFZSA-N
XLogP2.53
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid (CID 68705282) is 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid is CN1C(=O)[C@@](c2ccc(F)c(-c3cccnc3F)c2)(c2cc(C(=O)O)n(CCF)c2)N=C1N.
What is the InChIKey of 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
The InChIKey is INENEOYPLMBBFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-29-20(33)22(28-21(29)26,13-10-17(19(31)32)30(11-13)8-6-23)12-4-5-16(24)15(9-12)14-3-2-7-27-18(14)25/h2-5,7,9-11H,6,8H2,1H3,(H2,26,28)(H,31,32)/t22-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid?
4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid has a molecular weight of 457.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68705282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).