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

C30H23F5N4O6 — CID 135331575

IUPACmethyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)nc1
InChIInChI=1S/C30H23F5N4O6/c1-42-28(41)18-9-11-24(36-15-18)43-22-7-3-6-20-25(22)39(38-26(20)29(31,32)33)19-5-2-4-17(13-19)27(40)37-14-16-8-10-21-23(12-16)45-30(34,35)44-21/h2,4-5,8-13,15,22H,3,6-7,14H2,1H3,(H,37,40)
InChIKeyGLWXFSHSUZQTCA-UHFFFAOYSA-N
MW630.53 g/mol
LogP5.78
Rot. Bonds7

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

methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate (PubChem CID 135331575) has the molecular formula C30H23F5N4O6 and a molecular weight of 630.53 g/mol. Its IUPAC name is methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate
PubChem CID135331575
Molecular FormulaC30H23F5N4O6
Molecular Weight630.53 g/mol
Exact Mass630.15
IUPAC Namemethyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)nc1
InChIInChI=1S/C30H23F5N4O6/c1-42-28(41)18-9-11-24(36-15-18)43-22-7-3-6-20-25(22)39(38-26(20)29(31,32)33)19-5-2-4-17(13-19)27(40)37-14-16-8-10-21-23(12-16)45-30(34,35)44-21/h2,4-5,8-13,15,22H,3,6-7,14H2,1H3,(H,37,40)
InChIKeyGLWXFSHSUZQTCA-UHFFFAOYSA-N
XLogP5.78
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate (CID 135331575) is methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate is COC(=O)c1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)nc1.
What is the InChIKey of methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate?
The InChIKey is GLWXFSHSUZQTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O6/c1-42-28(41)18-9-11-24(36-15-18)43-22-7-3-6-20-25(22)39(38-26(20)29(31,32)33)19-5-2-4-17(13-19)27(40)37-14-16-8-10-21-23(12-16)45-30(34,35)44-21/h2,4-5,8-13,15,22H,3,6-7,14H2,1H3,(H,37,40).
What are the key properties of methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate?
methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate has a molecular weight of 630.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylate is sourced from PubChem (CID 135331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).