(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid

C27H26F3N5O4 — CID 11555679

IUPAC(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)CCc1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36-37H,9-10,14-15H2,(H,38,39)(H,31,33,34)/t21-,22-/m1/s1
InChIKeyMPXMZLIMAXOQFB-FGZHOGPDSA-N
MW541.53 g/mol
LogP4.61
Rot. Bonds11

About (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11555679) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11555679
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)CCc1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36-37H,9-10,14-15H2,(H,38,39)(H,31,33,34)/t21-,22-/m1/s1
InChIKeyMPXMZLIMAXOQFB-FGZHOGPDSA-N
XLogP4.61
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid (CID 11555679) is (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid is O=C(O)C[C@H](O)C[C@H](O)CCc1cnn(-c2ccnc(Nc3ccccc3)n2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is MPXMZLIMAXOQFB-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-21(36)14-22(37)15-24(38)39)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36-37H,9-10,14-15H2,(H,38,39)(H,31,33,34)/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 541.53 g/mol, XLogP of 4.61, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11555679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).