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 135331577

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)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)nc1
InChIInChI=1S/C30H23F5N4O6/c1-38(18-10-11-21-23(14-18)45-30(34,35)44-21)27(40)16-5-3-6-19(13-16)39-25-20(26(37-39)29(31,32)33)7-4-8-22(25)43-24-12-9-17(15-36-24)28(41)42-2/h3,5-6,9-15,22H,4,7-8H2,1-2H3
InChIKeyLPFCEYXVKACONI-UHFFFAOYSA-N
MW630.53 g/mol
LogP6.13
Rot. Bonds6

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 135331577) 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 CID135331577
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)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)nc1
InChIInChI=1S/C30H23F5N4O6/c1-38(18-10-11-21-23(14-18)45-30(34,35)44-21)27(40)16-5-3-6-19(13-16)39-25-20(26(37-39)29(31,32)33)7-4-8-22(25)43-24-12-9-17(15-36-24)28(41)42-2/h3,5-6,9-15,22H,4,7-8H2,1-2H3
InChIKeyLPFCEYXVKACONI-UHFFFAOYSA-N
XLogP6.13
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
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 135331577) 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)N(C)c5ccc6c(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 LPFCEYXVKACONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O6/c1-38(18-10-11-21-23(14-18)45-30(34,35)44-21)27(40)16-5-3-6-19(13-16)39-25-20(26(37-39)29(31,32)33)7-4-8-22(25)43-24-12-9-17(15-36-24)28(41)42-2/h3,5-6,9-15,22H,4,7-8H2,1-2H3.
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 6.13, 6 rotatable bonds, 0 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 135331577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).