4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

C30H24F3N5O5 — CID 135330745

IUPAC4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)O)cc4)CCC5)c3)cc2o1
InChIInChI=1S/C30H24F3N5O5/c1-16-35-27-24(42-16)14-20(15-34-27)37(2)28(39)18-5-3-6-19(13-18)38-25-22(26(36-38)30(31,32)33)7-4-8-23(25)43-21-11-9-17(10-12-21)29(40)41/h3,5-6,9-15,23H,4,7-8H2,1-2H3,(H,40,41)
InChIKeyRMDIBERAOULVLD-UHFFFAOYSA-N
MW591.55 g/mol
LogP6.17
Rot. Bonds6

About 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 135330745) has the molecular formula C30H24F3N5O5 and a molecular weight of 591.55 g/mol. Its IUPAC name is 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
PubChem CID135330745
Molecular FormulaC30H24F3N5O5
Molecular Weight591.55 g/mol
Exact Mass591.17
IUPAC Name4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
SMILESCc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)O)cc4)CCC5)c3)cc2o1
InChIInChI=1S/C30H24F3N5O5/c1-16-35-27-24(42-16)14-20(15-34-27)37(2)28(39)18-5-3-6-19(13-18)38-25-22(26(36-38)30(31,32)33)7-4-8-23(25)43-21-11-9-17(10-12-21)29(40)41/h3,5-6,9-15,23H,4,7-8H2,1-2H3,(H,40,41)
InChIKeyRMDIBERAOULVLD-UHFFFAOYSA-N
XLogP6.17
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid with MolForge

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Related Compounds

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CID 67322361
CID 76007024
CID 76007024
CID 89844399
CID 89844399
CID 89844574
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CID 90120303
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CID 118623965
CID 118623965
CID 135330738
CID 135330738
CID 135330864
CID 135330864

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The IUPAC name of 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 135330745) is 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is Cc1nc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)O)cc4)CCC5)c3)cc2o1.
What is the InChIKey of 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
The InChIKey is RMDIBERAOULVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O5/c1-16-35-27-24(42-16)14-20(15-34-27)37(2)28(39)18-5-3-6-19(13-18)38-25-22(26(36-38)30(31,32)33)7-4-8-23(25)43-21-11-9-17(10-12-21)29(40)41/h3,5-6,9-15,23H,4,7-8H2,1-2H3,(H,40,41).
What are the key properties of 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?
4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 591.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 135330745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).