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

C30H22F5N3O6 — CID 142428844

IUPAC4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H22F5N3O6/c1-37(18-10-13-22-24(15-18)44-30(34,35)43-22)27(39)17-4-2-5-19(14-17)38-25-21(26(36-38)29(31,32)33)6-3-7-23(25)42-20-11-8-16(9-12-20)28(40)41/h2,4-5,8-15,23H,3,6-7H2,1H3,(H,40,41)/t23-/m1/s1
InChIKeyLGCLACSGYALGRU-HSZRJFAPSA-N
MW615.51 g/mol
LogP6.64
Rot. Bonds6

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

4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 142428844) has the molecular formula C30H22F5N3O6 and a molecular weight of 615.51 g/mol. Its IUPAC name is 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID142428844
Molecular FormulaC30H22F5N3O6
Molecular Weight615.51 g/mol
Exact Mass615.14
IUPAC Name4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H22F5N3O6/c1-37(18-10-13-22-24(15-18)44-30(34,35)43-22)27(39)17-4-2-5-19(14-17)38-25-21(26(36-38)29(31,32)33)6-3-7-23(25)42-20-11-8-16(9-12-20)28(40)41/h2,4-5,8-15,23H,3,6-7H2,1H3,(H,40,41)/t23-/m1/s1
InChIKeyLGCLACSGYALGRU-HSZRJFAPSA-N
XLogP6.64
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 142428844) is 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is LGCLACSGYALGRU-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H22F5N3O6/c1-37(18-10-13-22-24(15-18)44-30(34,35)43-22)27(39)17-4-2-5-19(14-17)38-25-21(26(36-38)29(31,32)33)6-3-7-23(25)42-20-11-8-16(9-12-20)28(40)41/h2,4-5,8-15,23H,3,6-7H2,1H3,(H,40,41)/t23-/m1/s1.
What are the key properties of 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 615.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 142428844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).