N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

C29H23F5N4O4 — CID 155051146

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCc1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cn1
InChIInChI=1S/C29H23F5N4O4/c1-16-9-11-20(15-35-16)40-23-8-4-7-21-25(23)38(36-26(21)28(30,31)32)19-6-3-5-17(13-19)27(39)37(2)18-10-12-22-24(14-18)42-29(33,34)41-22/h3,5-6,9-15,23H,4,7-8H2,1-2H3
InChIKeyTXPFZAXEPYHRGA-UHFFFAOYSA-N
MW586.52 g/mol
LogP6.65
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 155051146) has the molecular formula C29H23F5N4O4 and a molecular weight of 586.52 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID155051146
Molecular FormulaC29H23F5N4O4
Molecular Weight586.52 g/mol
Exact Mass586.16
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESCc1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cn1
InChIInChI=1S/C29H23F5N4O4/c1-16-9-11-20(15-35-16)40-23-8-4-7-21-25(23)38(36-26(21)28(30,31)32)19-6-3-5-17(13-19)27(39)37(2)18-10-12-22-24(14-18)42-29(33,34)41-22/h3,5-6,9-15,23H,4,7-8H2,1-2H3
InChIKeyTXPFZAXEPYHRGA-UHFFFAOYSA-N
XLogP6.65
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 155051146) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is Cc1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cn1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is TXPFZAXEPYHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N4O4/c1-16-9-11-20(15-35-16)40-23-8-4-7-21-25(23)38(36-26(21)28(30,31)32)19-6-3-5-17(13-19)27(39)37(2)18-10-12-22-24(14-18)42-29(33,34)41-22/h3,5-6,9-15,23H,4,7-8H2,1-2H3.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 586.52 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 155051146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).