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

C29H21F5N4O6 — CID 135330866

IUPAC5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(Oc2ccc(C(=O)O)nc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(16-8-11-21-23(13-16)44-29(33,34)43-21)26(39)15-4-2-5-17(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-22(24)42-18-9-10-20(27(40)41)35-14-18/h2,4-5,8-14,22H,3,6-7H2,1H3,(H,40,41)
InChIKeyPXPGTOQVPQXCIS-UHFFFAOYSA-N
MW616.50 g/mol
LogP6.04
Rot. Bonds6

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

5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid (PubChem CID 135330866) has the molecular formula C29H21F5N4O6 and a molecular weight of 616.50 g/mol. Its IUPAC name is 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
PubChem CID135330866
Molecular FormulaC29H21F5N4O6
Molecular Weight616.50 g/mol
Exact Mass616.14
IUPAC Name5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(Oc2ccc(C(=O)O)nc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(16-8-11-21-23(13-16)44-29(33,34)43-21)26(39)15-4-2-5-17(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-22(24)42-18-9-10-20(27(40)41)35-14-18/h2,4-5,8-14,22H,3,6-7H2,1H3,(H,40,41)
InChIKeyPXPGTOQVPQXCIS-UHFFFAOYSA-N
XLogP6.04
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid (CID 135330866) is 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(Oc2ccc(C(=O)O)nc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid?
The InChIKey is PXPGTOQVPQXCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N4O6/c1-37(16-8-11-21-23(13-16)44-29(33,34)43-21)26(39)15-4-2-5-17(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-22(24)42-18-9-10-20(27(40)41)35-14-18/h2,4-5,8-14,22H,3,6-7H2,1H3,(H,40,41).
What are the key properties of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid?
5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid has a molecular weight of 616.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 135330866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).