4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

C28H24F3N5O5 — CID 135330864

IUPAC4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCOc1ncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)cn1
InChIInChI=1S/C28H24F3N5O5/c1-35(19-14-32-27(40-2)33-15-19)25(37)17-5-3-6-18(13-17)36-23-21(24(34-36)28(29,30)31)7-4-8-22(23)41-20-11-9-16(10-12-20)26(38)39/h3,5-6,9-15,22H,4,7-8H2,1-2H3,(H,38,39)
InChIKeyNWXBFZLBAAYVCO-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.12
Rot. Bonds7

About 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 135330864) has the molecular formula C28H24F3N5O5 and a molecular weight of 567.52 g/mol. Its IUPAC name is 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID135330864
Molecular FormulaC28H24F3N5O5
Molecular Weight567.52 g/mol
Exact Mass567.17
IUPAC Name4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCOc1ncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)cn1
InChIInChI=1S/C28H24F3N5O5/c1-35(19-14-32-27(40-2)33-15-19)25(37)17-5-3-6-18(13-17)36-23-21(24(34-36)28(29,30)31)7-4-8-22(23)41-20-11-9-16(10-12-20)26(38)39/h3,5-6,9-15,22H,4,7-8H2,1-2H3,(H,38,39)
InChIKeyNWXBFZLBAAYVCO-UHFFFAOYSA-N
XLogP5.12
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 135330864) is 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is COc1ncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)cn1.
What is the InChIKey of 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is NWXBFZLBAAYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O5/c1-35(19-14-32-27(40-2)33-15-19)25(37)17-5-3-6-18(13-17)36-23-21(24(34-36)28(29,30)31)7-4-8-22(23)41-20-11-9-16(10-12-20)26(38)39/h3,5-6,9-15,22H,4,7-8H2,1-2H3,(H,38,39).
What are the key properties of 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 567.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(2-methoxypyrimidin-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 135330864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).