(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid

C28H27F3N6O5 — CID 67520923

IUPAC(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)O)c23)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O5/c1-16-11-18(5-6-23(16)42-20-4-2-3-17(12-20)28(29,30)31)35-25-24-21(33-15-34-25)7-9-36(24)10-8-32-26(39)22-13-19(38)14-37(22)27(40)41/h2-7,9,11-12,15,19,22,38H,8,10,13-14H2,1H3,(H,32,39)(H,40,41)(H,33,34,35)/t19-,22+/m1/s1
InChIKeyPDYVRBVDLLPMEV-KNQAVFIVSA-N
MW584.56 g/mol
LogP4.52
Rot. Bonds8

About (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67520923) has the molecular formula C28H27F3N6O5 and a molecular weight of 584.56 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID67520923
Molecular FormulaC28H27F3N6O5
Molecular Weight584.56 g/mol
Exact Mass584.20
IUPAC Name(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)O)c23)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O5/c1-16-11-18(5-6-23(16)42-20-4-2-3-17(12-20)28(29,30)31)35-25-24-21(33-15-34-25)7-9-36(24)10-8-32-26(39)22-13-19(38)14-37(22)27(40)41/h2-7,9,11-12,15,19,22,38H,8,10,13-14H2,1H3,(H,32,39)(H,40,41)(H,33,34,35)/t19-,22+/m1/s1
InChIKeyPDYVRBVDLLPMEV-KNQAVFIVSA-N
XLogP4.52
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.56
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 67520923) is (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid is Cc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)O)c23)ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PDYVRBVDLLPMEV-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H27F3N6O5/c1-16-11-18(5-6-23(16)42-20-4-2-3-17(12-20)28(29,30)31)35-25-24-21(33-15-34-25)7-9-36(24)10-8-32-26(39)22-13-19(38)14-37(22)27(40)41/h2-7,9,11-12,15,19,22,38H,8,10,13-14H2,1H3,(H,32,39)(H,40,41)(H,33,34,35)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 584.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67520923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).