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

C29H24F2N4O6 — CID 159719779

IUPAC5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCCC2Oc1ccc(C(=O)O)nc1
InChIInChI=1S/C29H24F2N4O6/c1-16-21-7-4-8-24(39-20-10-11-22(28(37)38)32-15-20)26(21)35(33-16)19-6-3-5-17(13-19)27(36)34(2)18-9-12-23-25(14-18)41-29(30,31)40-23/h3,5-6,9-15,24H,4,7-8H2,1-2H3,(H,37,38)
InChIKeyMZWRKYQIYLYIFT-UHFFFAOYSA-N
MW562.53 g/mol
LogP5.33
Rot. Bonds6

About 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid (PubChem CID 159719779) has the molecular formula C29H24F2N4O6 and a molecular weight of 562.53 g/mol. Its IUPAC name is 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
PubChem CID159719779
Molecular FormulaC29H24F2N4O6
Molecular Weight562.53 g/mol
Exact Mass562.17
IUPAC Name5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCCC2Oc1ccc(C(=O)O)nc1
InChIInChI=1S/C29H24F2N4O6/c1-16-21-7-4-8-24(39-20-10-11-22(28(37)38)32-15-20)26(21)35(33-16)19-6-3-5-17(13-19)27(36)34(2)18-9-12-23-25(14-18)41-29(30,31)40-23/h3,5-6,9-15,24H,4,7-8H2,1-2H3,(H,37,38)
InChIKeyMZWRKYQIYLYIFT-UHFFFAOYSA-N
XLogP5.33
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methyl-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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid (CID 159719779) is 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-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-methyl-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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCCC2Oc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid?
The InChIKey is MZWRKYQIYLYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O6/c1-16-21-7-4-8-24(39-20-10-11-22(28(37)38)32-15-20)26(21)35(33-16)19-6-3-5-17(13-19)27(36)34(2)18-9-12-23-25(14-18)41-29(30,31)40-23/h3,5-6,9-15,24H,4,7-8H2,1-2H3,(H,37,38).
What are the key properties of 5-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid has a molecular weight of 562.53 g/mol, XLogP of 5.33, 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-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 159719779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).