(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid

C36H29FN8O5S — CID 67086058

IUPAC(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid
SMILESN#Cc1cnc(N[C@H](CC(=O)O)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ncnc(N)c34)cc2)c(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C36H29FN8O5S/c37-26-12-6-22(7-13-26)14-15-40-36(48)28-16-23(18-38)19-41-34(28)44-30(17-31(46)47)25-10-8-24(9-11-25)29-20-45(35-32(29)33(39)42-21-43-35)51(49,50)27-4-2-1-3-5-27/h1-13,16,19-21,30H,14-15,17H2,(H,40,48)(H,41,44)(H,46,47)(H2,39,42,43)/t30-/m1/s1
InChIKeyQXLJBAHNVWCNJN-SSEXGKCCSA-N
MW704.74 g/mol
LogP4.92
Rot. Bonds12

About (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid

(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 67086058) has the molecular formula C36H29FN8O5S and a molecular weight of 704.74 g/mol. Its IUPAC name is (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid
PubChem CID67086058
Molecular FormulaC36H29FN8O5S
Molecular Weight704.74 g/mol
Exact Mass704.20
IUPAC Name(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid
SMILESN#Cc1cnc(N[C@H](CC(=O)O)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ncnc(N)c34)cc2)c(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C36H29FN8O5S/c37-26-12-6-22(7-13-26)14-15-40-36(48)28-16-23(18-38)19-41-34(28)44-30(17-31(46)47)25-10-8-24(9-11-25)29-20-45(35-32(29)33(39)42-21-43-35)51(49,50)27-4-2-1-3-5-27/h1-13,16,19-21,30H,14-15,17H2,(H,40,48)(H,41,44)(H,46,47)(H2,39,42,43)/t30-/m1/s1
InChIKeyQXLJBAHNVWCNJN-SSEXGKCCSA-N
XLogP4.92
TPSA205.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid (CID 67086058) is (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid is N#Cc1cnc(N[C@H](CC(=O)O)c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ncnc(N)c34)cc2)c(C(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is QXLJBAHNVWCNJN-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H29FN8O5S/c37-26-12-6-22(7-13-26)14-15-40-36(48)28-16-23(18-38)19-41-34(28)44-30(17-31(46)47)25-10-8-24(9-11-25)29-20-45(35-32(29)33(39)42-21-43-35)51(49,50)27-4-2-1-3-5-27/h1-13,16,19-21,30H,14-15,17H2,(H,40,48)(H,41,44)(H,46,47)(H2,39,42,43)/t30-/m1/s1.
What are the key properties of (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid?
(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 704.74 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 67086058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).