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

C29H25F3N4O5 — CID 142428724

IUPAC4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCOc1cncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)c1
InChIInChI=1S/C29H25F3N4O5/c1-35(20-14-22(40-2)16-33-15-20)27(37)18-5-3-6-19(13-18)36-25-23(26(34-36)29(30,31)32)7-4-8-24(25)41-21-11-9-17(10-12-21)28(38)39/h3,5-6,9-16,24H,4,7-8H2,1-2H3,(H,38,39)
InChIKeyXDHNWHKDQOQKFX-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.73
Rot. Bonds7

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

4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 142428724) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID142428724
Molecular FormulaC29H25F3N4O5
Molecular Weight566.54 g/mol
Exact Mass566.18
IUPAC Name4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCOc1cncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)c1
InChIInChI=1S/C29H25F3N4O5/c1-35(20-14-22(40-2)16-33-15-20)27(37)18-5-3-6-19(13-18)36-25-23(26(34-36)29(30,31)32)7-4-8-24(25)41-21-11-9-17(10-12-21)28(38)39/h3,5-6,9-16,24H,4,7-8H2,1-2H3,(H,38,39)
InChIKeyXDHNWHKDQOQKFX-UHFFFAOYSA-N
XLogP5.73
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 142428724) is 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is COc1cncc(N(C)C(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)O)cc3)CCC4)c2)c1.
What is the InChIKey of 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is XDHNWHKDQOQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c1-35(20-14-22(40-2)16-33-15-20)27(37)18-5-3-6-19(13-18)36-25-23(26(34-36)29(30,31)32)7-4-8-24(25)41-21-11-9-17(10-12-21)28(38)39/h3,5-6,9-16,24H,4,7-8H2,1-2H3,(H,38,39).
What are the key properties of 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 566.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-methoxy-3-pyridinyl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 142428724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).