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

C29H21F5N4O6 — CID 142428766

IUPAC2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2cc(C(=O)O)ccn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(17-8-9-20-22(14-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-13-16(27(40)41)10-11-35-23/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m1/s1
InChIKeyOVXBSFUMUBNWSU-OAQYLSRUSA-N
MW616.50 g/mol
LogP6.04
Rot. Bonds6

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

2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid (PubChem CID 142428766) has the molecular formula C29H21F5N4O6 and a molecular weight of 616.50 g/mol. Its IUPAC name is 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid
PubChem CID142428766
Molecular FormulaC29H21F5N4O6
Molecular Weight616.50 g/mol
Exact Mass616.14
IUPAC Name2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2cc(C(=O)O)ccn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(17-8-9-20-22(14-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-13-16(27(40)41)10-11-35-23/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m1/s1
InChIKeyOVXBSFUMUBNWSU-OAQYLSRUSA-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 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid (CID 142428766) is 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@H](Oc2cc(C(=O)O)ccn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid?
The InChIKey is OVXBSFUMUBNWSU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H21F5N4O6/c1-37(17-8-9-20-22(14-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-13-16(27(40)41)10-11-35-23/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m1/s1.
What are the key properties of 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid?
2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-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 2-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 142428766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).